Molecule

ID:120342

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₄
Molecular Mass
258.70624
Exact Mass
258.06722405
Charge
0
InChI
InChI=1S/C13H11ClN4/c1-8-6-12-13(7-11(8)15)17-18(16-12)10-4-2-9(14)3-5-10/h2-7H,15H2,1H3
InChIKey
QQXUZEMDFOVOOJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)n1nc2c(n1)cc(c(c2)N)C
Isomeric Smiles
n1(nc2c(n1)cc(c(c2)N)C)c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2051675
LogD (pH = 7.4)
3.2053971
Log P
3.2054
Molar Refractivity
83.9202
Polarizability
28.786757
Polar Surface Area
56.73
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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