Molecule

ID:54549

General Information
Structure
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Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c10-5-6-3-7-8(9-4-6)12-2-1-11-7/h3-5H,1-2H2
InChIKey
OZNRIAMVJSYDHX-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc2c(c1)OCCO2
Isomeric Smiles
c1(cnc2c(c1)OCCO2)C=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.5756315
LogD (pH = 7.4)
0.57566535
Log P
0.5756658
Molar Refractivity
41.756
Polarizability
15.7002125
Polar Surface Area
48.42
Rotatable Bonds
1
Lipinski's Rule of Five
true
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
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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