Molecule
ID:102015
General Information
Molecular Formula
C₈H₁₁NO₄
Molecular Mass
185.17724
Exact Mass
185.06880784
Charge
0
InChI
InChI=1S/C8H11NO4/c1-11-6-4-5(10)7(12-2)9-8(6)13-3/h4,10H,1-3H3
InChIKey
RGKGXTYMPJYSGL-UHFFFAOYSA-N
Canonic Smiles
COc1nc(OC)c(cc1OC)O
Isomeric Smiles
c1(c(nc(c(c1)OC)OC)OC)O
Calculated Properties
JChem
Acid pKa
9.70393
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1678562
LogD (pH = 7.4)
1.1658001
Log P
1.1679094
Molar Refractivity
45.8986
Polarizability
17.685127
Polar Surface Area
60.81
Rotatable Bonds
3
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
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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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