Molecule

ID:90800

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c10-5-6-4-8-7-2-1-3-9(6)7/h4-5H,1-3H2
InChIKey
YLRKWLSCHSHVRE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc2n1CCC2
Isomeric Smiles
n1c2CCCn2c(c1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.25208986
LogD (pH = 7.4)
0.054680023
Log P
0.061023023
Molar Refractivity
37.707
Polarizability
13.701366
Polar Surface Area
34.89
Rotatable Bonds
1
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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