Molecule

ID:18052

General Information
Structure
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c1-15-11-4-2-3-9(5-11)7-14-8-10(12)6-13-14/h2-6,8H,7,12H2,1H3
InChIKey
CWKKCWFXWWPOSH-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)Cn1ncc(c1)N
Isomeric Smiles
n1(ncc(c1)N)Cc1cc(OC)ccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1389463
LogD (pH = 7.4)
1.1389813
Log P
1.1389818
Molar Refractivity
70.7376
Polarizability
22.142199
Polar Surface Area
53.07
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