Molecule

ID:71140

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄N₄O₃
Molecular Mass
334.32876
Exact Mass
334.10659033
Charge
0
InChI
InChI=1S/C18H14N4O3/c1-10-18(13-8-12(25-2)4-6-14(13)20-10)17-9-19-15-5-3-11(22(23)24)7-16(15)21-17/h3-9,20H,1-2H3
InChIKey
NABVMRLETXQSPZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(c([nH]2)C)c1cnc2c(n1)cc(cc2)[N+](=O)[O-]
Isomeric Smiles
n1c(cnc2ccc(cc12)[N+](=O)[O-])c1c([nH]c2c1cc(cc2)OC)C
Calculated Properties
JChem
Acid pKa
15.010208
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.4127855
LogD (pH = 7.4)
3.4127903
Log P
3.4127903
Molar Refractivity
92.2387
Polarizability
38.38722
Polar Surface Area
96.62
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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