Molecule

ID:11459

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₄
Molecular Mass
258.70624
Exact Mass
258.06722405
Charge
0
InChI
InChI=1S/C13H11ClN4/c1-8-7-9(2)18(17-8)13-11-6-4-3-5-10(11)12(14)15-16-13/h3-7H,1-2H3
InChIKey
LXTBQDBMCZEHIV-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)C)c1nnc(c2c1cccc2)Cl
Isomeric Smiles
n1(c2nnc(c3c2cccc3)Cl)nc(cc1C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5998993
LogD (pH = 7.4)
2.6006994
Log P
2.6007097
Molar Refractivity
74.4971
Polarizability
27.93038
Polar Surface Area
43.6
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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