Molecule

ID:28566

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₂
Molecular Mass
181.19184
Exact Mass
181.08512661
Charge
0
InChI
InChI=1S/C8H11N3O2/c9-7-3-6(5-1-2-5)10-11(7)4-8(12)13/h3,5H,1-2,4,9H2,(H,12,13)
InChIKey
IBMDYHOPKOCXIN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(cc1N)C1CC1
Isomeric Smiles
C(=O)(Cn1nc(cc1N)C1CC1)O
Calculated Properties
JChem
Acid pKa
3.4556339
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7316303
LogD (pH = 7.4)
-3.2412033
Log P
-0.7232969
Molar Refractivity
56.9904
Polarizability
17.265192
Polar Surface Area
81.14
Rotatable Bonds
3
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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