Molecule

ID:16659

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-8-7-6(5-10)3-2-4-9-7/h2-5H,1H3,(H,8,9)
InChIKey
HLHGWWKGIQXCKA-UHFFFAOYSA-N
Canonic Smiles
CNc1ncccc1C=O
Isomeric Smiles
c1(c(nccc1)NC)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8530616
LogD (pH = 7.4)
1.17883
Log P
1.1853114
Molar Refractivity
40.9924
Polarizability
14.3102255
Polar Surface Area
41.99
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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