Molecule

ID:34296

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂
Molecular Mass
224.72978
Exact Mass
224.10802623
Charge
0
InChI
InChI=1S/C12H16N2.ClH/c1-9-10(6-4-8-13)11-5-2-3-7-12(11)14-9;/h2-3,5,7,14H,4,6,8,13H2,1H3;1H
InChIKey
ZSUJKQSZPYFNLA-UHFFFAOYSA-N
Canonic Smiles
NCCCc1c(C)[nH]c2c1cccc2.Cl
Isomeric Smiles
c1cc2[nH]c(c(c2cc1)CCCN)C.Cl
Calculated Properties
JChem
Acid pKa
17.414505
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.88942087
LogD (pH = 7.4)
-0.3669371
Log P
2.1305676
Molar Refractivity
60.1236
Polarizability
24.380356
Polar Surface Area
41.81
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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