Molecule

ID:113017

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃O₂
Molecular Mass
197.2343
Exact Mass
197.11642674
Charge
0
InChI
InChI=1S/C9H15N3O2/c1-6-5-7(10)12(11-6)8(13)14-9(2,3)4/h5H,10H2,1-4H3
InChIKey
XMDRIBPTIGVLOD-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)N)C(=O)OC(C)(C)C
Isomeric Smiles
n1(c(cc(n1)C)N)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3122094
LogD (pH = 7.4)
1.3122247
Log P
1.312225
Molar Refractivity
52.9901
Polarizability
20.027216
Polar Surface Area
70.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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