Molecule
ID:67003
General Information
Molecular Formula
C₁₂H₁₃ClN₂O₂
Molecular Mass
252.69682
Exact Mass
252.06655535
Charge
0
InChI
InChI=1S/C12H13ClN2O2/c13-8-1-2-10-9(7-8)12(17-11(16)15-10)3-5-14-6-4-12/h1-2,7,14H,3-6H2,(H,15,16)
InChIKey
YVMBDVRYWIKNEA-UHFFFAOYSA-N
Canonic Smiles
O=C1OC2(CCNCC2)c2c(N1)ccc(c2)Cl
Isomeric Smiles
N1C(=O)OC2(c3c1ccc(c3)Cl)CCNCC2
Calculated Properties
JChem
Acid pKa
12.69052
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4370698
LogD (pH = 7.4)
-0.44652152
Log P
1.7530462
Molar Refractivity
65.95
Polarizability
25.225294
Polar Surface Area
50.36
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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