Molecule

ID:35365

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-15-11-5-3-2-4-10(11)12(14)6-8-13-9-7-12/h2-5,13-14H,6-9H2,1H3
InChIKey
RQKOZXQKXHODOQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1C1(O)CCNCC1
Isomeric Smiles
c1(C2(CCNCC2)O)c(OC)cccc1
Calculated Properties
JChem
Acid pKa
13.791737
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5316608
LogD (pH = 7.4)
-1.322549
Log P
0.6157517
Molar Refractivity
59.3831
Polarizability
23.463596
Polar Surface Area
41.49
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