Molecule

ID:3482

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O₃
Molecular Mass
299.32448
Exact Mass
299.12699142
Charge
0
InChI
InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)
InChIKey
AETHRPHBGJAIBT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1OCC(C)(C)C)n1ncc(c1)C(=O)O
Isomeric Smiles
c1n(ncc1C(=O)O)c1cc(c(cc1)OCC(C)(C)C)C#N
Calculated Properties
JChem
Acid pKa
3.415886
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.9624848
LogD (pH = 7.4)
-0.3621448
Log P
3.0373762
Molar Refractivity
82.003
Polarizability
31.459906
Polar Surface Area
88.14
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.83
LOG S
-3.51
Solubility (Water)
9.31e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
Molecule Details
References
Bioactivity
Navigation