Molecule

ID:66001

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈N₄O₃
Molecular Mass
350.37122
Exact Mass
350.13789046
Charge
0
InChI
InChI=1S/C19H18N4O3/c24-19-15-7-3-2-6-14(15)18(20-21-19)13-8-9-16(17(12-13)23(25)26)22-10-4-1-5-11-22/h2-3,6-9,12H,1,4-5,10-11H2,(H,21,24)
InChIKey
ZZVUHPJVOJWXPW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N1CCCCC1)c1n[nH]c(=O)c2c1cccc2
Isomeric Smiles
c1([N+](=O)[O-])c(N2CCCCC2)ccc(c2n[nH]c(=O)c3c2cccc3)c1
Calculated Properties
JChem
Acid pKa
11.011721
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.63512
LogD (pH = 7.4)
3.6350396
Log P
3.6351337
Molar Refractivity
100.0643
Polarizability
36.064766
Polar Surface Area
90.52
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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