Molecule

ID:103284

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₁ClN₆O₇
Molecular Mass
538.98124
Exact Mass
538.19427504
Charge
0
InChI
InChI=1S/C23H30N6O7.ClH/c1-13-10-21(34)36-17-11-14(7-8-15(13)17)28-22(35)16(4-3-9-26-23(24)25)29-19(31)12-27-18(30)5-2-6-20(32)33;/h7-8,10-11,16H,2-6,9,12H2,1H3,(H,27,30)(H,28,35)(H,29,31)(H,32,33)(H4,24,25,26);1H/t16-;/m0./s1
InChIKey
JSJHBZGTMAWMAP-NTISSMGPSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)CNC(=O)CCCC(=O)O.Cl
Isomeric Smiles
Cl.Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCC(=O)O)ccc12
Calculated Properties
JChem
Acid pKa
3.778089
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
-2.6138394
LogD (pH = 7.4)
-2.607179
Log P
-2.607175
Molar Refractivity
139.7146
Polarizability
48.78639
Polar Surface Area
212.8
Rotatable Bonds
13
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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