Molecule

ID:6184

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃O₂
Molecular Mass
197.2343
Exact Mass
197.11642674
Charge
0
InChI
InChI=1S/C9H15N3O2/c1-9(2,3)8-12-11-7(14-8)6(13)5-10-4/h10H,5H2,1-4H3
InChIKey
CLBJJWUUSJAAPJ-UHFFFAOYSA-N
Canonic Smiles
CNCC(=O)c1nnc(o1)C(C)(C)C
Isomeric Smiles
N(CC(=O)c1nnc(o1)C(C)(C)C)C
Calculated Properties
JChem
Acid pKa
14.720079
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5195271
LogD (pH = 7.4)
0.04358139
Log P
0.32092965
Molar Refractivity
53.141
Polarizability
19.886644
Polar Surface Area
68.02
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.69
LOG S
-2.24
Solubility (Water)
1.14e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation