Molecule

ID:14966

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-8(2,3)6-4-5(7(11)12)9-10-6/h4H,1-3H3,(H,9,10)(H,11,12)
InChIKey
RQRWZFJMPKHYIC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]nc(c1)C(C)(C)C
Isomeric Smiles
c1(cc([nH]n1)C(=O)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.5115263
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.21281189
LogD (pH = 7.4)
-1.5914896
Log P
1.7859204
Molar Refractivity
45.173
Polarizability
16.799417
Polar Surface Area
65.98
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