Molecule

ID:3794

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₄O₄
Molecular Mass
374.51366
Exact Mass
374.24570957
Charge
0
InChI
InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17+,18-,19+,21-,22+,23+/m0/s1
InChIKey
XZTUSOXSLKTKJQ-VDJKCIMNSA-N
Canonic Smiles
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
Isomeric Smiles
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CC[C@@]12O)C1=CC(=O)OC1
Calculated Properties
JChem
Acid pKa
7.1826363
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0584373
LogD (pH = 7.4)
2.645005
Log P
3.0673547
Molar Refractivity
103.6406
Polarizability
41.212856
Polar Surface Area
66.76
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.72
LOG S
-4.19
Solubility (Water)
2.44e-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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