174
Mrv1652309032023552D
9 8 0 0 1 0 999 V2000
5.6655 -0.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 1.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -0.9034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -0.9034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 0.3341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -0.0784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5220 0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 8 2 0 0 0 0
3 9 2 0 0 0 0
6 4 1 1 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
M END
> <DATABASE_ID>
LMDB00075
> <DATABASE_NAME>
LMDB
> <SMILES>
N[C@@H](CC(N)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
> <INCHI_KEY>
DCXYFEDJOCDNAF-REOHCLBHSA-N
> <FORMULA>
C4H8N2O3
> <MOLECULAR_WEIGHT>
132.1179
> <EXACT_MASS>
132.053492132
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
11.677080187792834
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-carbamoylpropanoic acid
> <ALOGPS_LOGP>
-3.36
> <JCHEM_LOGP>
-4.287830841089268
> <ALOGPS_LOGS>
0.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.09048069675879
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9985390993927763
> <JCHEM_PKA_STRONGEST_BASIC>
8.433487205020553
> <JCHEM_POLAR_SURFACE_AREA>
106.41
> <JCHEM_REFRACTIVITY>
28.354899999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.68e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
L-asparagine
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00075
> <GENERIC_NAME>
L-Asparagine
$$$$