ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4933326

Chemical ID:

4933326

Name [?]:

None

SMILES [?]:

COc1ccc(cc1)c2csc3c2-n4cccc4C3=O

InChi [?]:

InChI=1/C16H11NO2S/c1-19-11-6-4-10(5-7-11)12-9-20-16-14(12)17-8-2-3-13(17)15(16)18/h2-9H,1H3

InChi Info:

AuxInfo=1/0/N:1,16,17,5,7,4,8,15,10,6,3,9,18,13,19,12,14,20,2,11/E:(4,5)(6,7)/rA:20nCOCCCCCCCCSCCNCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;s14;d15;s16;s14d17;s12s18;d19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₁NO₂S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.10698
Area:	449.529
Solvation:	-3.13126
Coulombic:	-23.5377

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	281.33
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.36
LogP (Chemaxon):	2.5

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value