Molecule

ID:108858

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂ClN₃
Molecular Mass
351.87248
Exact Mass
351.1502254
Charge
0
InChI
InChI=1S/C21H21N3.ClH/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17;/h3-12,22H,23-24H2,1-2H3;1H
InChIKey
YCIVZWKFFBDLTG-UHFFFAOYSA-N
Canonic Smiles
N=C1C=CC(=C(c2ccc(c(c2)C)N)c2ccc(c(c2)C)N)C=C1.Cl
Isomeric Smiles
Cl.Cc1cc(ccc1N)/C(=C/1\C=CC(=N)C=C1)/c1ccc(N)c(C)c1
Calculated Properties
JChem
LogD (pH = 7.4)
3.82
LogD (pH = 5.5)
3.20
Log P
3.84
Rotatable Bonds
2
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
6.02
Polar Surface Area
75.89
Polarizability
36.73
Molar Refractivity
126.04
LOG S
-5.77
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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