Molecule

ID:1541

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅NO₁₁
Molecular Mass
467.4233
Exact Mass
467.14276063
Charge
0
InChI
InChI=1S/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/t13-,14-,17+,18+,19+,21-/m1/s1
InChIKey
KKDWIUJBUSOPGC-CJRKPKEDSA-N
Canonic Smiles
OC[C@H]([C@@H]([C@H]1O[C@@](C[C@H]([C@@H]1NC(=O)C)O)(Oc1ccc2c(c1)oc(=O)cc2C)C(=O)O)O)O
Isomeric Smiles
CC(=O)N[C@H]1[C@H](O)C[C@](O[C@@H]1[C@@H](O)[C@H](O)CO)(Oc1ccc2c(C)cc(=O)oc2c1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.814878
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-3.7484286
LogD (pH = 7.4)
-4.6131625
Log P
-1.1202775
Molar Refractivity
107.8139
Polarizability
42.96131
Polar Surface Area
192.08
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.91
LOG S
-2.08
Solubility (Water)
3.88e+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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