ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7712957

Chemical ID:

7712957

Name [?]:

None

SMILES [?]:

Cc1ccc(c(c1)C)NS(=O)(=O)c2ccc(cc2C)C

InChi [?]:

InChI=1/C16H19NO2S/c1-11-5-7-15(13(3)9-11)17-20(18,19)16-8-6-12(2)10-14(16)4/h5-10,17H,1-4H3

InChi Info:

AuxInfo=1/0/N:1,20,8,19,3,15,4,14,7,17,2,16,6,18,5,13,9,11,12,10/E:(18,19)/CRV:20.6/rA:20nCCCCCCCCNSOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s18;s16;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉NO₂S
All Atoms:	39
Heavy Atoms:	20
Chiral Atoms:	None

ZAP Information [?]

Total:	9.75134
Area:	463.151
Solvation:	-1.82742
Coulombic:	-13.7179

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.04
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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