Molecule

ID:6077

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀ClNO₇
Molecular Mass
397.8069
Exact Mass
397.09282967
Charge
0
InChI
InChI=1S/C18H20ClNO7/c1-24-15-7-12(20)16(25-2)9(17(15)26-3)4-5-27-18(23)10-6-11(19)14(22)8-13(10)21/h6-8,21-22H,4-5,20H2,1-3H3
InChIKey
DFYGLJKFZQGYPA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)c(c(c1OC)CCOC(=O)c1cc(Cl)c(cc1O)O)OC
Isomeric Smiles
COc1c(OC)cc(N)c(OC)c1CCOC(=O)c1cc(Cl)c(O)cc1O
Calculated Properties
JChem
Acid pKa
7.0803437
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
3.2949893
LogD (pH = 7.4)
2.8516338
Log P
3.3348315
Molar Refractivity
100.3075
Polarizability
38.112064
Polar Surface Area
120.47
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.39
LOG S
-3.99
Solubility (Water)
4.12e-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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