Molecule

ID:37048

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇ClN₂
Molecular Mass
284.78328
Exact Mass
284.10802623
Charge
0
InChI
InChI=1S/C17H16N2.ClH/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17;/h1-9,16,18-19H,10-11H2;1H
InChIKey
BPZCTJZLNJOUBQ-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1.Cl
Isomeric Smiles
[nH]1c2c(cccc2)c2c1C(NCC2)c1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
16.279621
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.64017904
LogD (pH = 7.4)
2.3400233
Log P
3.3744864
Molar Refractivity
77.8624
Polarizability
31.50903
Polar Surface Area
27.82
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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