Molecule

ID:80445

General Information
Structure
Molecular Formula
C₁₀H₇ClN₄
Molecular Mass
218.64238
Exact Mass
218.03592392
Charge
0
InChI
InChI=1S/C10H7ClN4/c11-7-3-1-6(2-4-7)9-8(5-12)10(13)15-14-9/h1-4H,(H3,13,14,15)
InChIKey
DWFJNGUSRCQFDM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)[nH]nc1c1ccc(cc1)Cl
Isomeric Smiles
n1c(c2ccc(cc2)Cl)c(c([nH]1)N)C#N
Calculated Properties
JChem
Acid pKa
12.715321
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0301945
LogD (pH = 7.4)
2.0309992
Log P
2.0310113
Molar Refractivity
58.9897
Polarizability
22.918505
Polar Surface Area
78.49
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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