Molecule
ID:40014
General Information
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,8H2,(H,9,10)
InChIKey
VMKPDXOZTSISIW-UHFFFAOYSA-N
Canonic Smiles
ONC(=O)c1ccccc1N
Isomeric Smiles
c1(C(=O)NO)c(N)cccc1
Calculated Properties
JChem
Acid pKa
9.613103
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.6413197
LogD (pH = 7.4)
0.6391337
Log P
0.6417784
Molar Refractivity
41.6014
Polarizability
14.955369
Polar Surface Area
75.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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