Molecule

ID:29417

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉NO₃
Molecular Mass
343.45986
Exact Mass
343.21474379
Charge
0
InChI
InChI=1S/C21H29NO3/c1-4-23-13-14-24-19-11-9-18(10-12-19)15-22-20-7-5-6-8-21(20)25-16-17(2)3/h5-12,17,22H,4,13-16H2,1-3H3
InChIKey
YHOXGOAAHJLVSQ-UHFFFAOYSA-N
Canonic Smiles
CCOCCOc1ccc(cc1)CNc1ccccc1OCC(C)C
Isomeric Smiles
N(c1c(OCC(C)C)cccc1)Cc1ccc(cc1)OCCOCC
Calculated Properties
JChem
Acid pKa
19.0171
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.3856335
LogD (pH = 7.4)
4.408984
Log P
4.4092903
Molar Refractivity
103.3271
Polarizability
39.68728
Polar Surface Area
39.72
Rotatable Bonds
11
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