Molecule

ID:31184

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₂
Molecular Mass
195.21842
Exact Mass
195.10077667
Charge
0
InChI
InChI=1S/C9H13N3O2/c1-6-5-7(2)12-9(11-6)10-4-3-8(13)14/h5H,3-4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKey
OVOOMKQEFDAYTF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNc1nc(C)cc(n1)C
Isomeric Smiles
c1(nc(cc(n1)C)C)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9120169
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5083559
LogD (pH = 7.4)
-2.985943
Log P
-1.2666129
Molar Refractivity
52.8291
Polarizability
19.29722
Polar Surface Area
75.11
Rotatable Bonds
4
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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