Molecule

ID:56088

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c1-2-8-3-5-9(6-4-8)11-7-10(13)12(16)15-14-11/h3-6,10H,2,7,13H2,1H3,(H,15,16)
InChIKey
BHIFIKZVAPKTLW-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)C1=NNC(=O)C(C1)N
Isomeric Smiles
c1c(ccc(c1)C1=NNC(=O)C(C1)N)CC
Calculated Properties
JChem
Acid pKa
11.610857
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3439683
LogD (pH = 7.4)
0.34103775
Log P
1.1382637
Molar Refractivity
62.2713
Polarizability
24.01823
Polar Surface Area
67.48
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