ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7658146

Chemical ID:

7658146

Name [?]:

None

SMILES [?]:

Cc1ccccc1C2=NCC(=S)Nc3c2cc(cc3)Cl

InChi [?]:

InChI=1/C16H13ClN2S/c1-10-4-2-3-5-12(10)16-13-8-11(17)6-7-14(13)19-15(20)9-18-16/h2-8H,9H2,1H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,4,5,3,6,18,19,16,10,2,17,7,15,14,11,8,20,9,13,12/rA:20nCCCCCCCCNCCSNCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s10;d11;s11;s13;s8s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃ClN₂S
All Atoms:	33
Heavy Atoms:	20
Chiral Atoms:	None

ZAP Information [?]

Total:	10.2028
Area:	470.838
Solvation:	-1.56815
Coulombic:	-20.1232

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	1
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.11
LogP (Chemaxon):	None

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

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

Chemical Mix	Source	External ID	Descriptor	Value