ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7656452

Chemical ID:

7656452

Name [?]:

None

SMILES [?]:

COC(=O)CNS(=O)(=O)c1ccc(cc1)N

InChi [?]:

InChI=1/C9H12N2O4S/c1-15-9(12)6-11-16(13,14)8-4-2-7(10)3-5-8/h2-5,11H,6,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,12,14,11,15,5,13,10,3,16,6,4,8,9,2,7/E:(2,3)(4,5)(13,14)/CRV:16.6/rA:16nCOCOCNSOOCCCCCCN/rB:s1;s2;d3;s3;s5;s6;d7;d7;s7;s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₁₂N₂O₄S
All Atoms:	28
Heavy Atoms:	16
Chiral Atoms:	None

ZAP Information [?]

Total:	7.28813
Area:	419.381
Solvation:	-3.19639
Coulombic:	-46.4069

Bond Count [?]

All:	16
Single:	10
Double:	6
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	-0.74
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