ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7245305

Chemical ID:

7245305

Name [?]:

N-[2-(carbamoylmethylsulfanyl)phenyl]-2-chloro-acetamide

SMILES [?]:

c1ccc(c(c1)NC(=O)CCl)SCC(=O)N

InChi [?]:

InChI=1/C10H11ClN2O2S/c11-5-10(15)13-7-3-1-2-4-8(7)16-6-9(12)14/h1-4H,5-6H2,(H2,12,14)(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,10,13,5,4,14,8,11,16,7,15,9,12/rA:16nCCCCCCNCOCClSCCON/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s4;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₁ClN₂O₂S
All Atoms:	27
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	6.906
Area:	440.739
Solvation:	-4.11248
Coulombic:	-44.7705

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	258.725
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	0.64
LogP (Chemaxon):	0.97

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value