Mrv0541 02241207482D
18 18 0 0 0 0 999 V2000
-0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 7 1 0 0 0 0
3 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
9 11 2 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
16 17 2 0 0 0 0
17 12 1 0 0 0 0
15 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011504
> <DATABASE_NAME>
foodb
> <SMILES>
NCCC(O)CNC(=O)\C=C\C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O3/c14-8-7-12(17)9-15-13(18)6-3-10-1-4-11(16)5-2-10/h1-6,12,16-17H,7-9,14H2,(H,15,18)/b6-3+
> <INCHI_KEY>
XBVRGBGSLROQIA-ZZXKWVIFSA-N
> <FORMULA>
C13H18N2O3
> <MOLECULAR_WEIGHT>
250.2936
> <EXACT_MASS>
250.131742452
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
27.51702961868573
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-N-(4-amino-2-hydroxybutyl)-3-(4-hydroxyphenyl)prop-2-enamide
> <ALOGPS_LOGP>
-0.11
> <JCHEM_LOGP>
-0.8399410572139917
> <ALOGPS_LOGS>
-2.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
14.805904439316095
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.169523821617782
> <JCHEM_PKA_STRONGEST_BASIC>
9.778236999448103
> <JCHEM_POLAR_SURFACE_AREA>
95.58
> <JCHEM_REFRACTIVITY>
70.5374
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.42e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-(4-amino-2-hydroxybutyl)-3-(4-hydroxyphenyl)prop-2-enamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011504
> <GENERIC_NAME>
4-Coumaroyl-2-hydroxyputrescine
$$$$