Molecule

ID:84601

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀ClN₃O₅
Molecular Mass
347.71
Exact Mass
347.03089812
Charge
0
InChI
InChI=1S/C15H10ClN3O5/c16-12-3-1-10(8-14(12)19(23)24)15(20)17-6-5-9-7-11(18(21)22)2-4-13(9)17/h1-4,7-8H,5-6H2
InChIKey
KLXBDQWNDGMZQW-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c1ccc(c2)[N+](=O)[O-])c1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
N1(c2ccc(cc2CC1)[N+](=O)[O-])C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.4530983
LogD (pH = 7.4)
3.4530983
Log P
3.4530983
Molar Refractivity
87.4712
Polarizability
31.688108
Polar Surface Area
111.95
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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