Molecule

ID:4149

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)/t17-/m1/s1
InChIKey
CABMTIJINOIHOD-QGZVFWFLSA-N
Canonic Smiles
CC([C@@]1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C
Isomeric Smiles
CC(C)[C@@]1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=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
No Data Available
Click here to submit data
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation