Molecule

ID:30927

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₃
Molecular Mass
170.1659
Exact Mass
170.06914219
Charge
0
InChI
InChI=1S/C7H10N2O3/c1-2-5-8-6(12-9-5)3-4-7(10)11/h2-4H2,1H3,(H,10,11)
InChIKey
PWGZQPCRFOELNG-UHFFFAOYSA-N
Canonic Smiles
CCc1nc(on1)CCC(=O)O
Isomeric Smiles
n1c(noc1CCC(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.9043095
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6418404
LogD (pH = 7.4)
-2.279463
Log P
0.96036327
Molar Refractivity
41.2594
Polarizability
15.2379265
Polar Surface Area
76.22
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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