Molecule

ID:38987

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-/m0/s1
InChIKey
RMBLTLXJGNILPG-LBPRGKRZSA-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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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