Molecule

ID:35377

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃O
Molecular Mass
251.71206
Exact Mass
251.08253976
Charge
0
InChI
InChI=1S/C12H14ClN3O/c1-8(14-11(17)7-13)12-15-9-5-3-4-6-10(9)16(12)2/h3-6,8H,7H2,1-2H3,(H,14,17)
InChIKey
JBFUETSETJUFKV-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NC(c1nc2c(n1C)cccc2)C
Isomeric Smiles
c1(nc2c(n1C)cccc2)C(NC(=O)CCl)C
Calculated Properties
JChem
Acid pKa
10.816048
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5252957
LogD (pH = 7.4)
1.6057788
Log P
1.6070696
Molar Refractivity
66.3565
Polarizability
26.793783
Polar Surface Area
46.92
Rotatable Bonds
3
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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