Molecule

ID:48545

General Information
Structure
Molecular Formula
C₁₁H₁₃ClN₂O₂
Molecular Mass
240.68612
Exact Mass
240.06655535
Charge
0
InChI
InChI=1S/C11H13ClN2O2/c12-10-9(2-1-5-13-10)11(16)14-6-3-8(15)4-7-14/h1-2,5,8,15H,3-4,6-7H2
InChIKey
UGQFVBMSGHKLNH-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)C(=O)c1cccnc1Cl
Isomeric Smiles
C(=O)(c1c(nccc1)Cl)N1CCC(CC1)O
Calculated Properties
JChem
Acid pKa
15.177556
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.1958459
LogD (pH = 7.4)
0.19584724
Log P
0.19584726
Molar Refractivity
62.3633
Polarizability
23.376007
Polar Surface Area
53.43
Rotatable Bonds
1
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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