Molecule

ID:21614

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c1-7-4-2-3-5-8(7)11-6-9(13)12-10/h2-5,11H,6,10H2,1H3,(H,12,13)
InChIKey
DRDPZHCDTYCNSA-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CNc1ccccc1C
Isomeric Smiles
C(=O)(NN)CNc1c(C)cccc1
Calculated Properties
JChem
Acid pKa
13.07309
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.33283195
LogD (pH = 7.4)
0.33399466
Log P
0.33401033
Molar Refractivity
53.6839
Polarizability
19.550293
Polar Surface Area
67.15
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