Molecule

ID:1889

General Information
Structure
Molecular Formula
C₅H₆N₂O₄
Molecular Mass
158.11214
Exact Mass
158.03275668
Charge
0
InChI
InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
InChIKey
UFIVEPVSAGBUSI-REOHCLBHSA-N
Canonic Smiles
O=C1NC(=O)N[C@@H](C1)C(=O)O
Isomeric Smiles
OC(=O)[C@@H]1CC(=O)NC(=O)N1
Calculated Properties
JChem
LogD (pH = 7.4)
-4.95
LogD (pH = 5.5)
-3.72
Log P
-1.52
Rotatable Bonds
1
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.28
Polar Surface Area
95.50
Polarizability
13.03
Molar Refractivity
31.58
LOG S
0.02
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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