Molecule

ID:134225

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₉ClN₈O₅
Molecular Mass
543.05936
Exact Mass
542.27319407
Charge
0
InChI
InChI=1S/C23H38N8O5.ClH/c1-13(2)12-18(30-22(34)19(24)14(3)4)21(33)29-17(6-5-11-27-23(25)26)20(32)28-15-7-9-16(10-8-15)31(35)36;/h7-10,13-14,17-19H,5-6,11-12,24H2,1-4H3,(H,28,32)(H,29,33)(H,30,34)(H4,25,26,27);1H/t17-,18-,19+;/m0./s1
InChIKey
PMJYPWQXVJFMKT-OXJRKUMDSA-N
Canonic Smiles
CC(C[C@@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N)NC(=O)[C@@H](C(C)C)N)C.Cl
Isomeric Smiles
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H](C(C)C)N.Cl
Calculated Properties
JChem
Acid pKa
11.616857
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
-4.0059056
LogD (pH = 7.4)
-2.3295343
Log P
0.49905723
Molar Refractivity
146.7891
Polarizability
51.72303
Polar Surface Area
221.04
Rotatable Bonds
14
Lipinski's Rule of Five
false
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