Molecule

ID:118331

General Information
Structure
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c12-9-11(10-3-1-2-4-13-10)14-5-7-15-8-6-14/h1-4,11H,5-8H2
InChIKey
OJMXBAFOIQQMMJ-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccccn1)N1CCOCC1
Isomeric Smiles
C(N1CCOCC1)(C#N)c1ncccc1
Calculated Properties
JChem
Acid pKa
12.914264
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.6065304
LogD (pH = 7.4)
0.61213505
Log P
0.6122085
Molar Refractivity
55.9555
Polarizability
21.807009
Polar Surface Area
49.15
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