Molecule

ID:33963

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆N₄O₃
Molecular Mass
336.34464
Exact Mass
336.12224039
Charge
0
InChI
InChI=1S/C18H16N4O3/c1-25-15-3-5-18-16(9-15)12(11-21-18)6-7-20-17-4-2-14(22(23)24)8-13(17)10-19/h2-5,8-9,11,20-21H,6-7H2,1H3
InChIKey
LRELYKOZMSLPAJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1NCCc1c[nH]c2c1cc(OC)cc2)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(cc1)NCCc1c2c([nH]c1)ccc(c2)OC)[O-]
Calculated Properties
JChem
Acid pKa
14.0587845
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.196329
LogD (pH = 7.4)
3.1963294
Log P
3.1963294
Molar Refractivity
96.2154
Polarizability
36.069386
Polar Surface Area
106.66
Rotatable Bonds
6
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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