Molecule

ID:37056

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆Cl₂N₂
Molecular Mass
319.22834
Exact Mass
318.06905388
Charge
0
InChI
InChI=1S/C17H15ClN2.ClH/c18-12-7-5-11(6-8-12)16-17-14(9-10-19-16)13-3-1-2-4-15(13)20-17;/h1-8,16,19-20H,9-10H2;1H
InChIKey
WAYFRBZAAYCKDW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1.Cl
Isomeric Smiles
[nH]1c2c(cccc2)c2c1C(NCC2)c1ccc(cc1)Cl.Cl
Calculated Properties
JChem
Acid pKa
16.279621
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.3486911
LogD (pH = 7.4)
3.0725253
Log P
3.9785311
Molar Refractivity
82.6672
Polarizability
33.27377
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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