Molecule

ID:116694

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₂O₃
Molecular Mass
310.34712
Exact Mass
310.13174245
Charge
0
InChI
InChI=1S/C18H18N2O3/c1-22-15-9-11-7-8-19-18(13(11)10-16(15)23-2)12-5-3-4-6-14(12)20-17(18)21/h3-6,9-10,19H,7-8H2,1-2H3,(H,20,21)
InChIKey
DPPDBBGIRZGZKC-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)CCNC12C(=O)Nc2c1cccc2
Isomeric Smiles
C12(C(=O)Nc3c1cccc3)c1cc(c(cc1CCN2)OC)OC
Calculated Properties
JChem
Acid pKa
12.345108
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8239342
LogD (pH = 7.4)
1.9857984
Log P
2.0688477
Molar Refractivity
88.3695
Polarizability
33.498302
Polar Surface Area
59.59
Rotatable Bonds
2
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