Chemical ID: 6830476

c1ccc(cc1)COc2ccc(cc2)c3c4c([nH+]c(c3C#N)SCC(=O)c5ccc(c(c5)O)O)CCCC4
Chemical ID:
6830476
Name [?]:
4-(4-benzyloxyphenyl)-2-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)c3c4c([nH+]c(c3C#N)SCC(=O)c5ccc(c(c5)O)O)CCCC4
InChi [?]:
None
InChi Info:
None

Chemical Details

Atom Count
Formula:C31H27N2O4S+
All Atoms:65
Heavy Atoms:38
Chiral Atoms:0
ZAP Information [?]
Total:-21.6356
Area:788.061
Solvation:-41.3372
Coulombic:-37.1824
Bond Count [?]
All:42
Single:28
Double:13
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:523.623
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:6.48
LogP (Chemaxon):6.44

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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