Molecule

ID:62178

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉NO₃
Molecular Mass
297.34836
Exact Mass
297.13649347
Charge
0
InChI
InChI=1S/C18H19NO3/c20-17(21)18(7-10-22-11-8-18)12-14-4-1-2-6-16(14)15-5-3-9-19-13-15/h1-6,9,13H,7-8,10-12H2,(H,20,21)
InChIKey
AQSAYUUZNZPABR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCOCC1)Cc1ccccc1c1cccnc1
Isomeric Smiles
C1(C(=O)O)(Cc2c(c3cnccc3)cccc2)CCOCC1
Calculated Properties
JChem
Polarizability
33.744408
Polar Surface Area
59.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
Acid pKa
4.1981072
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5885549
LogD (pH = 7.4)
-0.11596509
Log P
1.9275497
Molar Refractivity
83.5707
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