Molecule

ID:32971

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClN₃O₂
Molecular Mass
255.70076
Exact Mass
255.07745438
Charge
0
InChI
InChI=1S/C11H14ClN3O2/c1-11(2,3)10(16)15-8-5-4-7(6-13-17)14-9(8)12/h4-6,17H,1-3H3,(H,15,16)/b13-6+
InChIKey
AMTBFOGWMWANQE-AWNIVKPZSA-N
Canonic Smiles
O/N=C/c1ccc(c(n1)Cl)NC(=O)C(C)(C)C
Isomeric Smiles
c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)/C=N/O
Calculated Properties
JChem
Acid pKa
8.036333
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0123045
LogD (pH = 7.4)
2.9237175
Log P
3.0135672
Molar Refractivity
68.3531
Polarizability
25.091263
Polar Surface Area
74.58
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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