Molecule

ID:58798

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄
Molecular Mass
172.18662
Exact Mass
172.07489628
Charge
0
InChI
InChI=1S/C9H8N4/c10-6-3-7-13-9-5-2-1-4-8(9)11-12-13/h1-2,4-5H,3,7H2
InChIKey
ANMOBWUFLHVUBF-UHFFFAOYSA-N
Canonic Smiles
N#CCCn1nnc2c1cccc2
Isomeric Smiles
c1ccc2n(nnc2c1)CCC#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.197899
LogD (pH = 7.4)
1.1979032
Log P
1.1979032
Molar Refractivity
59.0374
Polarizability
19.13596
Polar Surface Area
54.5
Rotatable Bonds
2
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
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References
Bioactivity
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