Molecule

ID:103045

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈ClN₃
Molecular Mass
323.81932
Exact Mass
323.11892527
Charge
0
InChI
InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H
InChIKey
JUQPZRLQQYSMEQ-UHFFFAOYSA-N
Canonic Smiles
N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1.Cl
Isomeric Smiles
Cl.Nc1ccc(cc1)/C(=C/1\C=CC(=N)C=C1)/c1ccc(N)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.80
LogD (pH = 5.5)
2.27
Log P
2.81
Rotatable Bonds
2
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
5.90
Polar Surface Area
75.89
Polarizability
32.52
Molar Refractivity
115.95
LOG S
-5.23
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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