Molecule

ID:81697

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₄O
Molecular Mass
252.70012
Exact Mass
252.07778874
Charge
0
InChI
InChI=1S/C11H13ClN4O/c1-6-5-8(15(3)13-6)10(17)9-7(2)14-16(4)11(9)12/h5H,1-4H3
InChIKey
ZRFWOPZQSWCIEO-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)C(=O)c1c(C)nn(c1Cl)C)C
Isomeric Smiles
n1c(c(c(n1C)Cl)C(=O)c1cc(nn1C)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.7899447
LogD (pH = 7.4)
0.7901136
Log P
0.7901158
Molar Refractivity
88.3067
Polarizability
24.633486
Polar Surface Area
52.71
Rotatable Bonds
2
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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