Molecule

ID:132454

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂ClN₇O₄
Molecular Mass
387.82198
Exact Mass
387.1421799
Charge
0
InChI
InChI=1S/C14H21N7O4.ClH/c15-8-12(22)20-11(2-1-7-18-14(16)17)13(23)19-9-3-5-10(6-4-9)21(24)25;/h3-6,11H,1-2,7-8,15H2,(H,19,23)(H,20,22)(H4,16,17,18);1H
InChIKey
MGFMNXNZZCRYAQ-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N.Cl
Isomeric Smiles
c1cc(ccc1NC(=O)C(CCCNC(=N)N)NC(=O)CN)[N+](=O)[O-].Cl
Calculated Properties
JChem
Acid pKa
11.598091
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-5.8704014
LogD (pH = 7.4)
-4.1805596
Log P
-1.6674949
Molar Refractivity
102.3286
Polarizability
33.982746
Polar Surface Area
191.94
Rotatable Bonds
9
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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