Molecule

ID:103136

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅N₃O₃
Molecular Mass
321.33
Exact Mass
321.11134136
Charge
0
InChI
InChI=1S/C16H11N3O.C2H4O2/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13;1-2(3)4/h1-8,17H,18H2;1H3,(H,3,4)
InChIKey
ORIKHDNZZCTIAD-UHFFFAOYSA-N
Canonic Smiles
N=c1ccc2c(c1)oc1c(n2)c2ccccc2c(c1)N.CC(=O)O
Isomeric Smiles
CC(=O)O.Nc1c2ccccc2c2nc3ccc(=N)cc3oc2c1
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1643406
LogD (pH = 7.4)
-1.1320857
Log P
2.250967
Molar Refractivity
93.5663
Polarizability
30.223406
Polar Surface Area
71.46
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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