Molecule

ID:134314

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀O₆
Molecular Mass
378.4593
Exact Mass
378.20423868
Charge
0
InChI
InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12?,13?,15?,16?,18?,19?,20?,21-/m0/s1
InChIKey
GNFTWPCIRXSCQF-JFQOUMBGSA-N
Canonic Smiles
OCC(=O)[C@@]1(O)CCC2C1(C)CC(O)C1C2CC(C2=CC(=O)CCC12C)O
Isomeric Smiles
CC12CCC(=O)C=C1C(CC1C2C(CC2(C1CC[C@@]2(C(=O)CO)O)C)O)O
Calculated Properties
JChem
Acid pKa
12.579997
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.044355333
LogD (pH = 7.4)
0.0443525
Log P
0.044355366
Molar Refractivity
98.9155
Polarizability
38.936703
Polar Surface Area
115.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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