Molecule

ID:3917

General Information
Structure
Molecular Formula
C₅H₉NO₄
Molecular Mass
147.12926
Exact Mass
147.05315777
Charge
0
InChI
InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1
InChIKey
LXRUAYBIUSUULX-STHAYSLISA-N
Canonic Smiles
OC(=O)[C@@H]([C@@H](C(=O)O)C)N
Isomeric Smiles
C[C@@H]([C@@H](N)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8740176
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.4035978
LogD (pH = 7.4)
-5.106802
Log P
-2.9678512
Molar Refractivity
31.1072
Polarizability
12.69048
Polar Surface Area
100.62
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.3
LOG S
-0.18
Solubility (Water)
9.74e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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