Molecule

ID:13299

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃
Molecular Mass
155.15126
Exact Mass
155.05824315
Charge
0
InChI
InChI=1S/C7H9NO3/c1-4-5(3-8)2-6(11-4)7(9)10/h2H,3,8H2,1H3,(H,9,10)
InChIKey
MEBKTEBPFCBDMI-UHFFFAOYSA-N
Canonic Smiles
NCc1cc(oc1C)C(=O)O
Isomeric Smiles
c1c(c(oc1C(=O)O)C)CN
Calculated Properties
JChem
Acid pKa
2.8975496
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.247097
LogD (pH = 7.4)
-2.2571402
Log P
-2.2467875
Molar Refractivity
39.3282
Polarizability
14.729255
Polar Surface Area
76.46
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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