Molecule

ID:133612

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀O₄
Molecular Mass
346.4605
Exact Mass
346.21440944
Charge
0
InChI
InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1
InChIKey
LCZBQMKVFQNSJR-UJPCIWJBSA-N
Canonic Smiles
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
Isomeric Smiles
CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O)C)O
Calculated Properties
JChem
LogD (pH = 7.4)
2.09
LogD (pH = 5.5)
2.09
Log P
2.09
Rotatable Bonds
1
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
12.69
Polar Surface Area
74.60
Polarizability
38.81
Molar Refractivity
95.70
LOG S
-3.15
Data Source
Names and Identifiers
Registration numbers
Properties
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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