ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7656579

Chemical ID:

7656579

Name [?]:

None

SMILES [?]:

COC(=O)Cc1nc(cs1)c2ccccc2

InChi [?]:

InChI=1/C12H11NO2S/c1-15-12(14)7-11-13-10(8-16-11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,12,16,5,9,11,8,6,3,7,4,2,10/E:(3,4)(5,6)/rA:16nCOCOCCNCCSCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s8;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁NO₂S
All Atoms:	27
Heavy Atoms:	16
Chiral Atoms:	None

ZAP Information [?]

Total:	7.93252
Area:	421.074
Solvation:	-2.59432
Coulombic:	-24.1491

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.24
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