Molecule

ID:6111

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁NO₆
Molecular Mass
347.36244
Exact Mass
347.1368874
Charge
0
InChI
InChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1
InChIKey
ZCJBDRSKHARECB-PYTCMNEWSA-N
Canonic Smiles
OC[C@H]1O[C@]2(ON[C@@H](C2)c2ccc3c(c2)cccc3)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
c1c2ccccc2ccc1[C@@H]1C[C@]2(ON1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Calculated Properties
JChem
Acid pKa
12.074514
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
0.5338792
LogD (pH = 7.4)
0.55371225
Log P
0.55398035
Molar Refractivity
97.644
Polarizability
36.50152
Polar Surface Area
111.41
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.14
LOG S
-1.89
Solubility (Water)
4.45e+00 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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