Molecule

ID:50

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃
Molecular Mass
169.17784
Exact Mass
169.07389322
Charge
0
InChI
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
InChIKey
LXNHXLLTXMVWPM-UHFFFAOYSA-N
Canonic Smiles
OCc1c(CO)cnc(c1O)C
Isomeric Smiles
Oc1c(c(CO)cnc1C)CO
Calculated Properties
JChem
LogD (pH = 7.4)
-0.96
LogD (pH = 5.5)
-1.12
Log P
-0.95
Rotatable Bonds
2
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
9.00
Polar Surface Area
73.58
Polarizability
17.11
Molar Refractivity
44.11
LOG S
0.93
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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