Molecule

ID:38986

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₄
Molecular Mass
290.31442
Exact Mass
290.12665707
Charge
0
InChI
InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKey
RMBLTLXJGNILPG-GFCCVEGCSA-N
Canonic Smiles
N#Cc1ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)C#N
Calculated Properties
JChem
Acid pKa
3.1393719
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.091777064
LogD (pH = 7.4)
-1.0297048
Log P
2.4258087
Molar Refractivity
75.7109
Polarizability
29.348415
Polar Surface Area
99.42
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation