Molecule

ID:115136

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₅O
Molecular Mass
261.66712
Exact Mass
261.04173758
Charge
0
InChI
InChI=1S/C11H8ClN5O/c12-7-1-3-8(4-2-7)17-10-9(5-15-17)11(18)16(13)6-14-10/h1-6H,13H2
InChIKey
ZMSQZVNZNXILCB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)n1ncc2c1ncn(c2=O)N
Isomeric Smiles
c12c(c(=O)n(cn2)N)cnn1c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2070174
LogD (pH = 7.4)
1.2074152
Log P
1.2074203
Molar Refractivity
69.8033
Polarizability
25.393187
Polar Surface Area
76.51
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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