Mrv0541 08131209212D
10 9 0 0 0 0 999 V2000
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 1 1 0 0 0 0
4 3 1 0 0 0 0
5 2 1 0 0 0 0
4 6 1 6 0 0 0
7 3 2 0 0 0 0
8 5 2 0 0 0 0
9 5 1 0 0 0 0
4 10 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB000866
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](N)(CCC(O)=O)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1
> <INCHI_KEY>
MPUUQNGXJSEWTF-BYPYZUCNSA-N
> <FORMULA>
C5H9NO3
> <MOLECULAR_WEIGHT>
131.1299
> <EXACT_MASS>
131.058243159
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
12.436978293856686
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-amino-5-oxopentanoic acid
> <ALOGPS_LOGP>
-2.91
> <JCHEM_LOGP>
-3.3530091895805803
> <ALOGPS_LOGS>
0.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.996454501278176
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.033866273767113
> <JCHEM_PKA_STRONGEST_BASIC>
8.09803568571889
> <JCHEM_POLAR_SURFACE_AREA>
80.39
> <JCHEM_REFRACTIVITY>
30.362300000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.43e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
glutamate-1-semialdehyde
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20017
> <GENERIC_NAME>
(S)-4-Amino-5-oxopentanoate
$$$$