Molecule

ID:33744

General Information
Structure
Molecular Formula
C₁₆H₁₈N₂O₃
Molecular Mass
286.32572
Exact Mass
286.13174245
Charge
0
InChI
InChI=1S/C16H18N2O3/c1-3-15-17-8-9-18(15)11-13-10-12(5-7-16(19)20)4-6-14(13)21-2/h4-10H,3,11H2,1-2H3,(H,19,20)/b7-5+
InChIKey
ZFDWIDPBIBARMQ-FNORWQNLSA-N
Canonic Smiles
COc1ccc(cc1Cn1ccnc1CC)/C=C/C(=O)O
Isomeric Smiles
n1(c(ncc1)CC)Cc1c(ccc(/C=C/C(=O)O)c1)OC
Calculated Properties
JChem
Acid pKa
3.8468425
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3296266
LogD (pH = 7.4)
0.9155593
Log P
1.3068823
Molar Refractivity
81.0548
Polarizability
30.488935
Polar Surface Area
64.35
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
暂无数据
点击上传数据
References
Bioactivity
Navigation