Molecule

ID:134021

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄ClN₃O₆
Molecular Mass
437.87406
Exact Mass
437.13536318
Charge
0
InChI
InChI=1S/C20H23N3O6.ClH/c21-13-5-4-8-18(22-20(25)28-14-15-6-2-1-3-7-15)19(24)29-17-11-9-16(10-12-17)23(26)27;/h1-3,6-7,9-12,18H,4-5,8,13-14,21H2,(H,22,25);1H/t18-;/m0./s1
InChIKey
JFZLPXVXTZKFDV-FERBBOLQSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1.Cl
Isomeric Smiles
c1ccc(cc1)COC(=O)N[C@@H](CCCCN)C(=O)Oc1ccc(cc1)[N+](=O)[O-].Cl
Calculated Properties
JChem
Acid pKa
12.744047
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.17185333
LogD (pH = 7.4)
0.59180367
Log P
3.1958356
Molar Refractivity
105.3609
Polarizability
40.731663
Polar Surface Area
136.47
Rotatable Bonds
12
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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