ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7730562

Chemical ID:

7730562

Name [?]:

None

SMILES [?]:

CCCS(=O)(=O)Nc1ccc(cc1)c2cn3c(n2)SCC3

InChi [?]:

InChI=1/C14H17N3O2S2/c1-2-9-21(18,19)16-12-5-3-11(4-6-12)13-10-17-7-8-20-14(17)15-13/h3-6,10,16H,2,7-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,10,12,9,13,21,20,3,15,11,8,14,17,18,7,16,5,6,19,4/E:(3,4)(5,6)(18,19)/CRV:21.6/rA:21nCCCSOONCCCCCCCCNCNSCC/rB:s1;s2;s3;d4;d4;s4;s7;s8;d9;s10;d11;d8s12;s11;d14;s15;s16;s14d17;s17;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇N₃O₂S₂
All Atoms:	38
Heavy Atoms:	21
Chiral Atoms:	None

ZAP Information [?]

Total:	9.38361
Area:	512.124
Solvation:	-3.4195
Coulombic:	-22.5362

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.96
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

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Chemical Mix	Source	External ID	Descriptor	Value