Molecule

ID:54839

General Information
Structure
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c1-9(14-8-11(12)15-13-14)7-10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3
InChIKey
HFLCEELTJROKMJ-UHFFFAOYSA-N
Canonic Smiles
[NH-]c1on[n+](c1)C(Cc1ccccc1)C
Isomeric Smiles
o1n[n+](C(Cc2ccccc2)C)cc1[NH-]
Calculated Properties
JChem
Acid pKa
10.589079
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8570388
LogD (pH = 7.4)
-0.85729915
Log P
-0.85703534
Molar Refractivity
76.8325
Polarizability
21.517765
Polar Surface Area
50.14
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