ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6177404

Chemical ID:

6177404

Name [?]:

5-bromo-N-(3,5-dichlorophenyl)-thiophene-2-carboxamide

SMILES [?]:

c1cc(sc1C(=O)Nc2cc(cc(c2)Cl)Cl)Br

InChi [?]:

InChI=1/C11H6BrCl2NOS/c12-10-2-1-9(17-10)11(16)15-8-4-6(13)3-7(14)5-8/h1-5H,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,12,10,14,11,13,9,5,3,6,17,16,15,8,7,4/E:(4,5)(6,7)(13,14)/rA:17nCCCSCCONCCCCCCClClBr/rB:s1;d2;s3;d1s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;s11;s3;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₆BrCl₂NOS
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4787
Area:	476.382
Solvation:	-1.43084
Coulombic:	-23.4856

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	351.047
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.69
LogP (Chemaxon):	4.27

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