Molecule

ID:81069

General Information
Structure
Molecular Formula
C₁₄H₁₃NO₃
Molecular Mass
243.25792
Exact Mass
243.08954328
Charge
0
InChI
InChI=1S/C14H13NO3/c1-18-14-9-11(7-8-13(14)16)10-15(17)12-5-3-2-4-6-12/h2-10,16H,1H3
InChIKey
ZFHHLFOGISCWQO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1O)/C=[N+](/c1ccccc1)\[O-]
Isomeric Smiles
[N+](=C\c1cc(c(cc1)O)OC)(/c1ccccc1)\[O-]
Calculated Properties
JChem
Acid pKa
9.485925
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8017962
LogD (pH = 7.4)
2.7985206
Log P
2.802048
Molar Refractivity
79.6753
Polarizability
26.12843
Polar Surface Area
58.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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
Bioactivity
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