ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7707868

Chemical ID:

7707868

Name [?]:

None

SMILES [?]:

Cc1ccccc1S(=O)(=O)Nc2ccc(cc2C)Br

InChi [?]:

InChI=1/C14H14BrNO2S/c1-10-5-3-4-6-14(10)19(17,18)16-13-8-7-12(15)9-11(13)2/h3-9,16H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,4,5,3,6,14,13,16,2,17,15,12,7,19,11,9,10,8/E:(17,18)/CRV:19.6/rA:19nCCCCCCCSOONCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;d8;s8;s11;s12;d13;s14;d15;d12s16;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄BrNO₂S
All Atoms:	33
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	9.42662
Area:	441.987
Solvation:	-1.62304
Coulombic:	-14.2162

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:	3.97
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