ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7698980

Chemical ID:

7698980

Name [?]:

None

SMILES [?]:

Cc1ccccc1S(=O)(=O)Nc2cc(cc(c2)C)C

InChi [?]:

InChI=1/C15H17NO2S/c1-11-8-12(2)10-14(9-11)16-19(17,18)15-7-5-4-6-13(15)3/h4-10,16H,1-3H3

InChi Info:

AuxInfo=1/0/N:18,19,1,4,5,3,6,15,17,13,16,14,2,12,7,11,9,10,8/E:(1,2)(9,10)(11,12)(17,18)/CRV:19.6/rA:19nCCCCCCCSOONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;d8;s8;s11;s12;d13;s14;d15;d12s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇NO₂S
All Atoms:	36
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	9.45495
Area:	444.585
Solvation:	-1.65969
Coulombic:	-14.1963

Bond Count [?]

All:	20
Single:	12
Double:	8
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.82
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

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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