Molecule

ID:86753

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁ClN₄O₅
Molecular Mass
350.71394
Exact Mass
350.04179715
Charge
0
InChI
InChI=1S/C14H11ClN4O5/c15-12-7-9(5-6-17-12)14(20)24-18-13(16)8-23-11-3-1-10(2-4-11)19(21)22/h1-7H,8H2,(H2,16,18)
InChIKey
JUOGKPJWZDOSNE-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\OC(=O)c1ccnc(c1)Cl)/COc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(cc1)OC/C(=N/OC(=O)c1ccnc(c1)Cl)/N)[O-]
Calculated Properties
JChem
Acid pKa
18.601675
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
2.296804
LogD (pH = 7.4)
2.296862
Log P
2.2968626
Molar Refractivity
85.2277
Polarizability
31.818998
Polar Surface Area
132.62
Rotatable Bonds
7
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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