Molecule

ID:12753

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O
Molecular Mass
166.22026
Exact Mass
166.11061308
Charge
0
InChI
InChI=1S/C9H14N2O/c12-8-7-11-6-3-9-1-4-10-5-2-9/h1-2,4-5,11-12H,3,6-8H2
InChIKey
TYOVBYMKRWIZOV-UHFFFAOYSA-N
Canonic Smiles
OCCNCCc1ccncc1
Isomeric Smiles
c1nccc(c1)CCNCCO
Calculated Properties
JChem
Acid pKa
15.602195
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.4669604
LogD (pH = 7.4)
-2.1274998
Log P
-0.08751859
Molar Refractivity
48.1964
Polarizability
18.86086
Polar Surface Area
45.15
Rotatable Bonds
5
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