Molecule

ID:65678

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃O₂
Molecular Mass
267.71146
Exact Mass
267.07745438
Charge
0
InChI
InChI=1S/C12H14ClN3O2/c1-12(2,3)18-11(17)16-10-8(13)6-7-4-5-14-9(7)15-10/h4-6H,1-3H3,(H2,14,15,16,17)
InChIKey
MESCCEJMHUSKCH-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1nc2[nH]ccc2cc1Cl
Isomeric Smiles
c1(c(nc2c(c1)cc[nH]2)NC(=O)OC(C)(C)C)Cl
Calculated Properties
JChem
Acid pKa
12.582483
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.331234
LogD (pH = 7.4)
3.3312578
Log P
3.3312607
Molar Refractivity
70.3507
Polarizability
26.98941
Polar Surface Area
67.01
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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