Molecule

ID:57262

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O
Molecular Mass
152.19368
Exact Mass
152.09496301
Charge
0
InChI
InChI=1S/C8H12N2O/c1-5(2)7-4-8(11)10-6(3)9-7/h4-5H,1-3H3,(H,9,10,11)
InChIKey
BPNVGKGRJUTRJJ-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(nc(n1)C)C(C)C
Isomeric Smiles
n1c(cc(nc1C)C(C)C)O
Calculated Properties
JChem
Acid pKa
12.709191
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.287958
LogD (pH = 7.4)
2.288004
Log P
2.2880065
Molar Refractivity
43.434
Polarizability
16.358149
Polar Surface Area
46.01
Rotatable Bonds
1
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