Molecule

ID:128128

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆N₄O₄
Molecular Mass
352.34404
Exact Mass
352.11715501
Charge
0
InChI
InChI=1S/C18H16N4O4/c19-8-12-4-6-14(7-5-12)22-18(21-10-16(23)24)20-9-13-2-1-3-15-17(13)26-11-25-15/h1-7H,9-11H2,(H,23,24)(H2,20,21,22)
InChIKey
IHKGGKRBWGTNNG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)N/C(=N/Cc1cccc2c1OCO2)/NCC(=O)O
Isomeric Smiles
N#Cc1ccc(cc1)N/C(=N/Cc1cccc2OCOc12)/NCC(=O)O
Calculated Properties
JChem
Acid pKa
2.4886947
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
0.48502517
LogD (pH = 7.4)
0.48460743
Log P
0.48524415
Molar Refractivity
93.6339
Polarizability
35.14114
Polar Surface Area
115.97
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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