Molecule

ID:5846

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₂O₄
Molecular Mass
420.54058
Exact Mass
420.2300595
Charge
0
InChI
InChI=1S/C27H32O4/c1-26-13-11-17(25(30)31)15-18(26)5-8-20-21-9-10-23(27(21,2)14-12-22(20)26)24(29)16-3-6-19(28)7-4-16/h3-7,15,20-23,28H,8-14H2,1-2H3,(H,30,31)/t20-,21-,22-,23+,26-,27-/m0/s1
InChIKey
RPNNXCYIESWDSC-JRZBRKEGSA-N
Canonic Smiles
Oc1ccc(cc1)C(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=C2)C(=O)O
Isomeric Smiles
C1CC(=CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1C(=O)c1ccc(cc1)O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.5790687
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.191105
LogD (pH = 7.4)
2.264046
Log P
5.162257
Molar Refractivity
121.4499
Polarizability
46.76832
Polar Surface Area
74.6
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.2
LOG S
-5.2
Solubility (Water)
2.64e-03 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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