Molecule

ID:30743

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃
Molecular Mass
182.1766
Exact Mass
182.06914219
Charge
0
InChI
InChI=1S/C8H10N2O3/c1-6-2-3-7(11)10(9-6)5-4-8(12)13/h2-3H,4-5H2,1H3,(H,12,13)
InChIKey
XXSVPOJWRLVNLN-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(=O)n(n1)CCC(=O)O
Isomeric Smiles
n1(nc(ccc1=O)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.203304
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6739595
LogD (pH = 7.4)
-3.389551
Log P
-0.3582255
Molar Refractivity
46.1181
Polarizability
17.045462
Polar Surface Area
69.97
Rotatable Bonds
3
Lipinski's Rule of Five
true
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
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References
Bioactivity
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