Molecule

ID:47608

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂O
Molecular Mass
212.67602
Exact Mass
212.07164073
Charge
0
InChI
InChI=1S/C10H13ClN2O/c11-8-2-1-3-9(12)10(8)13-5-4-7(14)6-13/h1-3,7,14H,4-6,12H2
InChIKey
LCLKHRIVEVLKNL-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(C1)c1c(N)cccc1Cl
Isomeric Smiles
N1(c2c(N)cccc2Cl)CC(CC1)O
Calculated Properties
JChem
Acid pKa
14.83248
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1118064
LogD (pH = 7.4)
1.114474
Log P
1.1145083
Molar Refractivity
58.8507
Polarizability
21.751804
Polar Surface Area
49.49
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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