ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4928452

Chemical ID:

4928452

Name [?]:

None

SMILES [?]:

c1ccc(cc1)C2c3ccsc3-n4cccc4C(=O)O2

InChi [?]:

InChI=1/C16H11NO2S/c18-16-13-7-4-9-17(13)15-12(8-10-20-15)14(19-16)11-5-2-1-3-6-11/h1-10,14H

InChi Info:

AuxInfo=1/0/N:1,2,6,15,3,5,16,9,14,10,4,8,17,7,12,18,13,19,20,11/E:(2,3)(5,6)/rA:20cCCCCCCCCCCSCNCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d8s11;s12;s13;d14;s15;s13d16;s17;d18;s7s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₁NO₂S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	8.65287
Area:	440.159
Solvation:	-2.3511
Coulombic:	-29.1478

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	281.33
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.25
LogP (Chemaxon):	3.19

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

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Chemical Mix	Source	External ID	Descriptor	Value