ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5517682

Chemical ID:

5517682

Name [?]:

None

SMILES [?]:

Cc1c(c2c(s1)nc3n(c2=O)CCC3)c4cccs4

InChi [?]:

InChI=1/C14H12N2OS2/c1-8-11(9-4-3-7-18-9)12-13(19-8)15-10-5-2-6-16(10)14(12)17/h3-4,7H,2,5-6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,13,17,16,14,12,18,2,15,8,3,4,5,10,7,9,11,19,6/rA:19nCCCCCSNCNCOCCCCCCCS/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;s8s13;s3;d15;s16;d17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂N₂OS₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.01468
Area:	440.222
Solvation:	-1.99088
Coulombic:	-22.3419

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	288.39
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	1.14
LogP (Chemaxon):	2.48

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