Molecule

ID:18607

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂
Molecular Mass
153.17844
Exact Mass
153.0789786
Charge
0
InChI
InChI=1S/C8H11NO2/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6,10H,4-5,9H2
InChIKey
PRMZVGDZZPRZIF-UHFFFAOYSA-N
Canonic Smiles
OCCOc1cccc(c1)N
Isomeric Smiles
c1c(N)cccc1OCCO
Calculated Properties
JChem
Acid pKa
15.102172
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.2847746
LogD (pH = 7.4)
0.29639634
Log P
0.29654658
Molar Refractivity
43.5139
Polarizability
16.448872
Polar Surface Area
55.48
Rotatable Bonds
3
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
References
Bioactivity
Navigation