Molecule

ID:119264

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₂O₅
Molecular Mass
376.48648
Exact Mass
376.22497412
Charge
0
InChI
InChI=1S/C22H32O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h9,12,15-17,19,23,25,27H,4-8,10-11H2,1-3H3/t12-,15+,16+,17+,19-,20+,21+,22+/m1/s1
InChIKey
ZCAYUOKEIPMTMF-PPUNREKOSA-N
Canonic Smiles
OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Isomeric Smiles
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)[C@H](C2)O)C[C@H]([C@@]1(C(=O)CO)O)C)C
Calculated Properties
JChem
Acid pKa
12.449627
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.6401392
LogD (pH = 7.4)
1.6401354
Log P
1.6401392
Molar Refractivity
101.8716
Polarizability
40.119896
Polar Surface Area
94.83
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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