ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7656426

Chemical ID:

7656426

Name [?]:

None

SMILES [?]:

Cc1csc(n1)Cc2nc(no2)c3ccc(cc3)O

InChi [?]:

InChI=1/C13H11N3O2S/c1-8-7-19-12(14-8)6-11-15-13(16-18-11)9-2-4-10(17)5-3-9/h2-5,7,17H,6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,18,15,17,7,3,2,13,16,8,5,10,6,9,11,19,12,4/E:(2,3)(4,5)/rA:19nCCCSCNCCNCNOCCCCCCO/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s9;d10;s8s11;s10;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁N₃O₂S
All Atoms:	30
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	8.67413
Area:	464.372
Solvation:	-2.93517
Coulombic:	-32.1153

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.27
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

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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