Mrv1652304062013312D
21 21 0 0 0 0 999 V2000
5.5583 -4.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0182 -4.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 -5.4177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2081 -4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9381 -3.7027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 -5.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3178 -5.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5878 -4.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3685 -4.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9086 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7187 -3.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2588 -3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0689 -3.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3390 -4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1491 -4.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7989 -4.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9887 -4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6385 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4486 -5.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0984 -5.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
1 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
12 18 1 0 0 0 0
10 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
M END
> <DATABASE_ID>
FDB111818
> <DATABASE_NAME>
foodb
> <SMILES>
NC(CC(O)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O6/c14-9(6-11(17)18)12(19)15-10(13(20)21)5-7-1-3-8(16)4-2-7/h1-4,9-10,16H,5-6,14H2,(H,15,19)(H,17,18)(H,20,21)
> <INCHI_KEY>
NALWOULWGHTVDA-UHFFFAOYSA-N
> <FORMULA>
C13H16N2O6
> <MOLECULAR_WEIGHT>
296.2759
> <EXACT_MASS>
296.100836254
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
28.645898393058488
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-amino-3-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
> <ALOGPS_LOGP>
-2.50
> <JCHEM_LOGP>
-2.9396380143636542
> <ALOGPS_LOGS>
-2.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.6993364365357713
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9963164134945903
> <JCHEM_PKA_STRONGEST_BASIC>
8.482983834123072
> <JCHEM_POLAR_SURFACE_AREA>
149.95
> <JCHEM_REFRACTIVITY>
70.42999999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.50e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB111818
> <GENERIC_NAME>
Aspartyl-Tyrosine
$$$$