Molecule

ID:34408

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₃
Molecular Mass
142.11274
Exact Mass
142.03784206
Charge
0
InChI
InChI=1S/C5H6N2O3/c8-4(9)1-3-2-6-7-5(3)10/h2H,1H2,(H,8,9)(H2,6,7,10)
InChIKey
RUFCCZLIZRQRAP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c[nH]nc1O
Isomeric Smiles
c1(c(n[nH]c1)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.1984692
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.0817401
LogD (pH = 7.4)
-3.3213477
Log P
0.2060703
Molar Refractivity
33.3474
Polarizability
12.112331
Polar Surface Area
86.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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