Molecule

ID:1959

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂O₄
Molecular Mass
314.37558
Exact Mass
314.15180918
Charge
0
InChI
InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1
InChIKey
JCDLLLXYAICSQV-INIZCTEOSA-N
Canonic Smiles
C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(O)(C)C)(C)C
Isomeric Smiles
c12cc3c(cc1oc(=O)c(c2)C(C)(C)C=C)O[C@@H](C3)C(O)(C)C
Calculated Properties
JChem
Acid pKa
14.296805
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3001597
LogD (pH = 7.4)
3.3001597
Log P
3.3001597
Molar Refractivity
88.9678
Polarizability
34.357655
Polar Surface Area
55.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.54
LOG S
-4.15
Solubility (Water)
2.20e-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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