Molecule

ID:79167

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈ClN₃O₄
Molecular Mass
375.80622
Exact Mass
375.09858375
Charge
0
InChI
InChI=1S/C18H18ClN3O4/c1-18(2,3)12-6-4-11(5-7-12)16(23)20-21-17(24)14-10-13(22(25)26)8-9-15(14)19/h4-10H,1-3H3,(H,20,23)(H,21,24)
InChIKey
OVDWAXMSQYEQBM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(C)(C)C)NNC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)C(=O)NNC(=O)c1ccc(cc1)C(C)(C)C)Cl)[O-]
Calculated Properties
JChem
Acid pKa
11.534641
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.1776958
LogD (pH = 7.4)
4.177668
Log P
4.177696
Molar Refractivity
99.4682
Polarizability
36.704945
Polar Surface Area
104.02
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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