Molecule

ID:100268

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁F₅O₃S
Molecular Mass
378.313756
Exact Mass
378.03490631
Charge
0
InChI
InChI=1S/C16H11F5O3S/c1-16(7-3-5-25-8(7)2-4-23-16)6-9(22)24-15-13(20)11(18)10(17)12(19)14(15)21/h3,5H,2,4,6H2,1H3
InChIKey
BUMVUDPJNUNDAR-UHFFFAOYSA-N
Canonic Smiles
O=C(CC1(C)OCCc2c1ccs2)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
s1ccc2c1CCOC2(C)CC(=O)Oc1c(c(c(c(c1F)F)F)F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.3744946
LogD (pH = 7.4)
4.3744946
Log P
4.3744946
Molar Refractivity
78.6561
Polarizability
29.266758
Polar Surface Area
35.53
Rotatable Bonds
4
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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