Molecule

ID:6076

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈ClNO₈
Molecular Mass
411.79042
Exact Mass
411.07209422
Charge
0
InChI
InChI=1S/C18H18ClNO8/c1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19/h5-7,21-24H,3-4H2,1-2H3,(H,20,25)
InChIKey
GUVWEHNRWHNDRF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(O)c(cc1O)NC(=O)CCc1c(Cl)c(O)cc(c1C(=O)OC)O
Isomeric Smiles
COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cc(O)c(OC)cc1O
Calculated Properties
JChem
Acid pKa
7.0382643
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
3.3631594
LogD (pH = 7.4)
2.8591294
Log P
3.3754537
Molar Refractivity
101.4608
Polarizability
38.108112
Polar Surface Area
145.55
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.53
LOG S
-4.01
Solubility (Water)
3.99e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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