Molecule

ID:45340

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c13-15-12(16)11-6-9(7-1-2-7)5-10(14-11)8-3-4-8/h5-8H,1-4,13H2,(H,15,16)
InChIKey
KWBFOLJZQRMWKQ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(cc(n1)C1CC1)C1CC1
Isomeric Smiles
n1c(C(=O)NN)cc(C2CC2)cc1C1CC1
Calculated Properties
JChem
Acid pKa
14.118958
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3874195
LogD (pH = 7.4)
1.38803
Log P
1.3880379
Molar Refractivity
61.4709
Polarizability
23.133245
Polar Surface Area
68.01
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