Molecule

ID:5256

General Information
Structure
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Molecular Formula
C₁₈H₁₇NO₅
Molecular Mass
327.33128
Exact Mass
327.11067265
Charge
0
InChI
InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+
InChIKey
NZHGWWWHIYHZNX-CSKARUKUSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OC
Isomeric Smiles
c1(c(NC(=O)/C=C/c2cc(c(cc2)OC)OC)cccc1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
0.20
LogD (pH = 5.5)
1.62
Log P
3.56
Rotatable Bonds
6
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.55
Polar Surface Area
84.86
Polarizability
34.21
Molar Refractivity
91.52
LOG S
-4.18
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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