Mrv0541 02241217212D
11 11 0 0 0 0 999 V2000
-1.3607 0.1646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5358 0.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1234 -0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5358 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3607 -0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0207 -1.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7833 1.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0207 0.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7008 -0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 -0.9895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002274
> <DATABASE_NAME>
foodb
> <SMILES>
NC(C1CC(=O)NO1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)
> <INCHI_KEY>
NTHMUJMQOXQYBR-UHFFFAOYSA-N
> <FORMULA>
C5H8N2O4
> <MOLECULAR_WEIGHT>
160.128
> <EXACT_MASS>
160.048406754
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
13.866669744666781
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-2-(3-oxo-1,2-oxazolidin-5-yl)acetic acid
> <ALOGPS_LOGP>
-3.02
> <JCHEM_LOGP>
-4.027071544096645
> <ALOGPS_LOGS>
0.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.491786689106846
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6934855592877343
> <JCHEM_PKA_STRONGEST_BASIC>
9.114422071688555
> <JCHEM_POLAR_SURFACE_AREA>
101.64999999999999
> <JCHEM_REFRACTIVITY>
32.303000000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.72e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
amino(3-oxo-1,2-oxazolidin-5-yl)acetic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002274
> <GENERIC_NAME>
Tricholomic acid
$$$$