Molecule

ID:29700

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClN₄
Molecular Mass
268.70106
Exact Mass
268.05157399
Charge
0
InChI
InChI=1S/C14H9ClN4/c15-13-8-12(10-4-3-6-16-9-10)18-14(19-13)11-5-1-2-7-17-11/h1-9H
InChIKey
HIPUTSGQMORKHH-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(nc(n1)c1ccccn1)c1cccnc1
Isomeric Smiles
c1cc(ncc1)c1nc(cc(n1)Cl)c1cccnc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.1977117
LogD (pH = 7.4)
3.2190166
Log P
3.2192965
Molar Refractivity
84.0779
Polarizability
29.932722
Polar Surface Area
51.56
Rotatable Bonds
2
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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