Mrv1652308061607422D
12 11 0 0 0 0 999 V2000
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 4 1 4 0 0 0
7 5 2 0 0 0 0
8 5 1 0 0 0 0
9 6 2 0 0 0 0
10 6 1 0 0 0 0
11 2 1 0 0 0 0
12 3 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341232
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]\C(C)=C(\[H])C(O)=NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO3/c1-2-3-5(8)7-4-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+
> <INCHI_KEY>
WWJXRJJBIVSSNF-NSCUHMNNSA-N
> <FORMULA>
C6H9NO3
> <MOLECULAR_WEIGHT>
143.142
> <EXACT_MASS>
143.058243154
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
14.08894187362974
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[(2E)-1-hydroxybut-2-en-1-ylidene]amino}acetic acid
> <ALOGPS_LOGP>
0.10
> <JCHEM_LOGP>
0.4996877738964812
> <ALOGPS_LOGS>
-1.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.532989298012905
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.024170202176396
> <JCHEM_PKA_STRONGEST_BASIC>
2.3185080177326562
> <JCHEM_POLAR_SURFACE_AREA>
69.89
> <JCHEM_REFRACTIVITY>
36.2901
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.39e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(2E)-1-hydroxybut-2-en-1-ylidene]amino}acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$