ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7707811

Chemical ID:

7707811

Name [?]:

None

SMILES [?]:

CCc1cccc(c1NS(=O)(=O)c2ccccc2C)C

InChi [?]:

InChI=1/C16H19NO2S/c1-4-14-10-7-9-13(3)16(14)17-20(18,19)15-11-6-5-8-12(15)2/h5-11,17H,4H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,19,20,2,16,15,5,17,6,4,14,18,7,3,13,8,9,11,12,10/E:(18,19)/CRV:20.6/rA:20nCCCCCCCCNSOOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.07429
Area:	435.436
Solvation:	-1.81161
Coulombic:	-14.4397

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.86
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