Molecule

ID:73472

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅Cl₂N₃
Molecular Mass
308.2057
Exact Mass
307.06430286
Charge
0
InChI
InChI=1S/C15H14ClN3.ClH/c16-10-4-5-13-12(9-10)11(6-7-17)15(19-13)14-3-1-2-8-18-14;/h1-5,8-9,19H,6-7,17H2;1H
InChIKey
GPUCTLRRCHXKDT-UHFFFAOYSA-N
Canonic Smiles
NCCc1c([nH]c2c1cc(Cl)cc2)c1ccccn1.Cl
Isomeric Smiles
[nH]1c(c(c2cc(ccc12)Cl)CCN)c1ncccc1.Cl
Calculated Properties
JChem
Acid pKa
14.712033
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.18644296
LogD (pH = 7.4)
0.63189375
Log P
2.8258865
Molar Refractivity
77.6625
Polarizability
32.653187
Polar Surface Area
54.7
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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