Molecule

ID:134708

General Information
Structure
MolImage
Molecular Formula
C₂₅H₄₈ClNO₄
Molecular Mass
463.09857484
Exact Mass
462.33054154
Charge
0
InChI
InChI=1S/C25H47NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4;/h12-13,23H,5-11,14-22H2,1-4H3;1H/t23-;/m1./s1/i25+1;
InChIKey
JPDKUMDAMZLOJR-RFIXKWLYSA-N
Canonic Smiles
CCCCCCCC/C=C/CCCCCCC[13C](=O)O[C@@H](C[N+](C)(C)C)CC(=O)O.[Cl-]
Isomeric Smiles
CCCCCCCC/C=C/CCCCCCC[13C](=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]
Calculated Properties
JChem
Acid pKa
4.216764
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.313063
LogD (pH = 7.4)
3.3310595
Log P
2.5607636
Molar Refractivity
136.5582
Polarizability
49.26989
Polar Surface Area
63.6
Rotatable Bonds
21
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation