ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7714188

Chemical ID:

7714188

Name [?]:

None

SMILES [?]:

c1cc(ccc1C#N)C2=CC3C=CSC3=N2

InChi [?]:

InChI=1/C13H8N2S/c14-8-9-1-3-10(4-2-9)12-7-11-5-6-16-13(11)15-12/h1-7,11H

InChi Info:

AuxInfo=1/0/N:1,5,2,4,12,13,10,7,6,3,11,9,15,8,16,14/E:(1,2)(3,4)/rA:16cCCCCCCCNCCCCCSCN/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;d9;s10;s11;d12;s13;s11s14;s9d15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₈N₂S
All Atoms:	24
Heavy Atoms:	16
Chiral Atoms:	None

ZAP Information [?]

Total:	8.46894
Area:	409.601
Solvation:	-1.77109
Coulombic:	-10.9555

Bond Count [?]

All:	18
Single:	11
Double:	6
Rotors:	1
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.61
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

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

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