Molecule

ID:6023

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₇NO₇
Molecular Mass
441.47368
Exact Mass
441.17875221
Charge
0
InChI
InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1
InChIKey
CSOMAHTTWTVBFL-OFBLZTNGSA-N
Canonic Smiles
O=C(Nc1c(O)ccc(c1O)C(=O)O)CC[C@]1(C)C(=O)C=C[C@]23[C@H]1[C@@H]1C[C@@H](C2)[C@@](O1)(C3)C
Isomeric Smiles
O1[C@@H]2[C@H]3[C@](CCC(=O)Nc4c(O)c(C(=O)O)ccc4O)(C(=O)C=C[C@]43C[C@H](C2)[C@@]1(C4)C)C
Calculated Properties
JChem
Acid pKa
2.9567833
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
0.7343239
LogD (pH = 7.4)
-0.25080007
Log P
3.2362087
Molar Refractivity
116.8105
Polarizability
44.07457
Polar Surface Area
133.16
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.6
LOG S
-4.5
Solubility (Water)
1.39e-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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