Molecule

ID:128626

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₃O₄
Molecular Mass
311.29212
Exact Mass
311.09060591
Charge
0
InChI
InChI=1S/C16H13N3O4/c1-10-17-13-6-4-3-5-12(13)16(20)18(10)14-8-7-11(19(21)22)9-15(14)23-2/h3-9H,1-2H3
InChIKey
RZHHDMJWDYJXAW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1n1c(C)nc2c(c1=O)cccc2)[N+](=O)[O-]
Isomeric Smiles
O=c1c2ccccc2nc(n1c1c(OC)cc([N+](=O)[O-])cc1)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.437388
LogD (pH = 7.4)
2.437388
Log P
2.437388
Molar Refractivity
85.8521
Polarizability
31.012436
Polar Surface Area
87.72
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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