Molecule

ID:71589

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-6(10)9-7-3-2-4-8-5-7/h2-5H,1H3,(H,9,10)
InChIKey
JVYIBLHBCPSTKF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccnc1
Isomeric Smiles
C(=O)(Nc1cnccc1)C
Calculated Properties
JChem
Acid pKa
12.841423
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.035412084
LogD (pH = 7.4)
-0.0070939953
Log P
-0.0067162435
Molar Refractivity
38.7641
Polarizability
14.312322
Polar Surface Area
41.99
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
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Molecule Details
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References
Bioactivity
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