Molecule

ID:122314

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₃O₃
Molecular Mass
311.33518
Exact Mass
311.12699142
Charge
0
InChI
InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)
InChIKey
CABMTIJINOIHOD-UHFFFAOYSA-N
Canonic Smiles
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C
Isomeric Smiles
C1(=NC(C(=O)N1)(C(C)C)C)c1c(cc2c(n1)cccc2)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.67
LogD (pH = 5.5)
-0.08
Log P
2.50
Rotatable Bonds
3
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
2.55
Polar Surface Area
91.65
Polarizability
32.73
Molar Refractivity
84.11
LOG S
-4.22
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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