Molecule

ID:88585

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c14-6-4-11-10(15)8-7-13-5-2-1-3-9(13)12-8/h1-3,5,7,14H,4,6H2,(H,11,15)
InChIKey
IOOUCGQPOUHVCJ-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1nc2n(c1)cccc2
Isomeric Smiles
n1c2ccccn2cc1C(=O)NCCO
Calculated Properties
JChem
Acid pKa
14.601043
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.4749565
LogD (pH = 7.4)
-0.47044381
Log P
-0.4703859
Molar Refractivity
55.8318
Polarizability
20.467104
Polar Surface Area
66.63
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
暂无数据
点击上传数据
References
Bioactivity
Navigation