Molecule

ID:25151

General Information
Structure
Molecular Formula
C₁₁H₁₅N₃
Molecular Mass
189.2569
Exact Mass
189.1265975
Charge
0
InChI
InChI=1S/C11H15N3/c1-2-12-8-7-11-13-9-5-3-4-6-10(9)14-11/h3-6,12H,2,7-8H2,1H3,(H,13,14)
InChIKey
UHODFFODZCPKBX-UHFFFAOYSA-N
Canonic Smiles
CCNCCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)CCNCC
Calculated Properties
JChem
Acid pKa
12.439544
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.0473313
LogD (pH = 7.4)
-0.85511774
Log P
1.4848399
Molar Refractivity
56.9915
Polarizability
23.519573
Polar Surface Area
40.71
Rotatable Bonds
4
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