Molecule

ID:65521

General Information
Structure
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Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-10-6-2-3-9-8-7(6)11-4-5-12-8/h2-3H,4-5H2,1H3
InChIKey
AFNKAQOIVZKQCJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc2c1OCCO2
Isomeric Smiles
c1cnc2c(c1OC)OCCO2
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.68408567
LogD (pH = 7.4)
0.7052156
Log P
0.7054922
Molar Refractivity
41.6352
Polarizability
16.309002
Polar Surface Area
40.58
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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