Molecule

ID:64022

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅N₃O₄
Molecular Mass
325.3187
Exact Mass
325.10625598
Charge
0
InChI
InChI=1S/C17H15N3O4/c1-19(2)11-5-3-10(4-6-11)15-9-14(21)12-7-8-13(18)16(20(22)23)17(12)24-15/h3-9H,18H2,1-2H3
InChIKey
BNJDGDCGPXBWAQ-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)c1cc(=O)c2c(o1)c([N+](=O)[O-])c(cc2)N)C
Isomeric Smiles
c12c([N+](=O)[O-])c(ccc1c(=O)cc(o2)c1ccc(cc1)N(C)C)N
Calculated Properties
JChem
Acid pKa
14.601704
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.8206637
LogD (pH = 7.4)
2.8362844
Log P
2.8364873
Molar Refractivity
93.4249
Polarizability
33.11657
Polar Surface Area
101.38
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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