Molecule

ID:54916

General Information
Structure
MolImage
Molecular Formula
C₇H₃ClN₄
Molecular Mass
178.57852
Exact Mass
178.0046238
Charge
0
InChI
InChI=1S/C7H3ClN4/c8-7-6-5(11-3-12-7)4(1-9)2-10-6/h2-3,10H
InChIKey
XUCIAXYEUNOMFQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc2c1[nH]cc2C#N
Isomeric Smiles
c1nc2c(c(n1)Cl)[nH]cc2C#N
Calculated Properties
JChem
Acid pKa
10.028371
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2143708
LogD (pH = 7.4)
1.2136796
Log P
1.2146658
Molar Refractivity
45.0245
Polarizability
17.558754
Polar Surface Area
65.36
Rotatable Bonds
0
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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