Molecule

ID:104336

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃ClN₄
Molecular Mass
378.89782
Exact Mass
378.16112444
Charge
0
InChI
InChI=1S/C22H22N4.ClH/c1-3-25(4-2)18-11-13-20-22(15-18)26(17-8-6-5-7-9-17)21-14-16(23)10-12-19(21)24-20;/h5-15,23H,3-4H2,1-2H3;1H
InChIKey
MOVNSGGBTSIUGX-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)N)CC.[Cl-]
Isomeric Smiles
[Cl-].CCN(CC)c1cc2[n+](c3ccccc3)c3cc(N)ccc3nc2cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4350569
LogD (pH = 7.4)
1.4364041
Log P
1.4364214
Molar Refractivity
118.5341
Polarizability
43.89388
Polar Surface Area
46.03
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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