Molecule

ID:33993

General Information
Structure
Molecular Formula
C₁₉H₁₈N₄O₄
Molecular Mass
366.37062
Exact Mass
366.13280508
Charge
0
InChI
InChI=1S/C19H18N4O4/c20-11-15-10-16(23(24)25)2-3-17(15)22-7-5-21(6-8-22)12-14-1-4-18-19(9-14)27-13-26-18/h1-4,9-10H,5-8,12-13H2
InChIKey
DYGFSULILRSVFK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1N1CCN(CC1)Cc1ccc2c(c1)OCO2)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2CCN(Cc3cc4c(OCO4)cc3)CC2)cc1)C#N)[O-]
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
1.812205
LogD (pH = 7.4)
2.9866707
Log P
3.0721962
Molar Refractivity
99.9625
Polarizability
37.250935
Polar Surface Area
94.55
Rotatable Bonds
4
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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