Molecule

ID:6202

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃O₂
Molecular Mass
171.19702
Exact Mass
171.10077667
Charge
0
InChI
InChI=1S/C7H13N3O2/c1-7(2,3)12-6(11)9-10(4)5-8/h1-4H3,(H,9,11)
InChIKey
SWELYBAPJHIOQT-UHFFFAOYSA-N
Canonic Smiles
CN(NC(=O)OC(C)(C)C)C#N
Isomeric Smiles
CN(NC(=O)OC(C)(C)C)C#N
Calculated Properties
JChem
Acid pKa
9.75636
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.49275208
LogD (pH = 7.4)
0.49108383
Log P
0.4927734
Molar Refractivity
43.9474
Polarizability
16.583517
Polar Surface Area
65.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.46
LOG S
-1.28
Solubility (Water)
8.91e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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