Molecule

ID:21935

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂O
Molecular Mass
212.67602
Exact Mass
212.07164073
Charge
0
InChI
InChI=1S/C10H13ClN2O/c1-2-3-10(14)13-7-4-5-8(11)9(12)6-7/h4-6H,2-3,12H2,1H3,(H,13,14)
InChIKey
JKCHAPLJTLRQCQ-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
c1(cc(NC(=O)CCC)ccc1Cl)N
Calculated Properties
JChem
Acid pKa
14.084413
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1307764
LogD (pH = 7.4)
2.1311743
Log P
2.1311793
Molar Refractivity
59.6541
Polarizability
21.908712
Polar Surface Area
55.12
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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