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Chemical ID: 6580098

Chemical ID:

6580098

Name [?]:

3-fluoro-10,10-dioxo-N-(p-tolyl)-7,10$l^{6}-dithia-9-azabicyclo[4.4.0]deca-2,4,11-trien-8-imine

SMILES [?]:

Cc1ccc(cc1)N=C2NS(=O)(=O)c3cc(ccc3S2)F

InChi [?]:

InChI=1/C14H11FN2O2S2/c1-9-2-5-11(6-3-9)16-14-17-21(18,19)13-8-10(15)4-7-12(13)20-14/h2-8H,1H3,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,3,7,17,4,6,18,15,2,16,5,19,14,9,21,8,10,12,13,20,11/E:(2,3)(5,6)(18,19)/CRV:21.6/rA:21nCCCCCCCNCNSOOCCCCCCSF/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;d11;s11;s14;d15;s16;d17;d14s18;s9s19;s16;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁FN₂O₂S₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.55782
Area:	464.667
Solvation:	-3.05885
Coulombic:	-21.7233

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	1
Chiral:	1
Rigid Segments:	2

Chemical Properties

Molecular Weight:	322.38
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.22
LogP (Chemaxon):	4.66

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value