Molecule

ID:54410

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c1-4-2-5(7(10)11)6(8)9-3-4/h2-3H,1H3,(H2,8,9)(H,10,11)
InChIKey
ALUDNRSFBWZFSA-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(c(c1)C(=O)O)N
Isomeric Smiles
c1(cnc(c(c1)C(=O)O)N)C
Calculated Properties
JChem
Acid pKa
2.5781953
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.36165807
LogD (pH = 7.4)
-0.6922863
Log P
-0.35656205
Molar Refractivity
41.2124
Polarizability
14.711227
Polar Surface Area
76.21
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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