Molecule

ID:25019

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁ClN₆
Molecular Mass
356.85254
Exact Mass
356.15162238
Charge
0
InChI
InChI=1S/C18H20N6.ClH/c19-9-10-24(11-17-20-13-5-1-2-6-14(13)21-17)12-18-22-15-7-3-4-8-16(15)23-18;/h1-8H,9-12,19H2,(H,20,21)(H,22,23);1H
InChIKey
AJGMMMWODBYFFK-UHFFFAOYSA-N
Canonic Smiles
NCCN(Cc1nc2c([nH]1)cccc2)Cc1nc2c([nH]1)cccc2.Cl
Isomeric Smiles
n1c([nH]c2c1cccc2)CN(Cc1nc2c([nH]1)cccc2)CCN.Cl
Calculated Properties
JChem
Acid pKa
11.1840515
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.6700991
LogD (pH = 7.4)
-0.38119912
Log P
1.5609812
Molar Refractivity
93.6381
Polarizability
39.071102
Polar Surface Area
86.62
Rotatable Bonds
6
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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