Molecule

ID:38731

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₁ClN₂O₄
Molecular Mass
446.96694
Exact Mass
446.19723516
Charge
0
InChI
InChI=1S/C24H30N2O4.ClH/c1-26(2,3)15-9-8-14-22(23(27)28)25-24(29)30-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H-,25,27,28,29);1H
InChIKey
XUJRNPVABVHOAJ-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)CCCC[N+](C)(C)C)OCC1c2ccccc2c2c1cccc2.[Cl-]
Isomeric Smiles
N(C(C(=O)O)CCCC[N+](C)(C)C)C(=O)OCC1c2c(c3c1cccc3)cccc2.[Cl-]
Calculated Properties
JChem
Acid pKa
3.8355594
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.32952848
LogD (pH = 7.4)
0.33714214
Log P
-0.43329188
Molar Refractivity
127.8722
Polarizability
46.51146
Polar Surface Area
75.63
Rotatable Bonds
10
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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