ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6299130

Chemical ID:

6299130

Name [?]:

4,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-thiophene-2-carboxamide

SMILES [?]:

Cc1c(cn(n1)C)CN(C)C(=O)c2cc(c(s2)Br)Br

InChi [?]:

InChI=1/C12H13Br2N3OS/c1-7-8(6-17(3)15-7)5-16(2)12(18)10-4-9(13)11(14)19-10/h4,6H,5H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,10,7,14,8,4,2,3,15,13,16,11,19,18,6,9,5,12,17/rA:19nCCCCNNCCNCCOCCCCSBrBr/rB:s1;s2;d3;s4;d2s5;s5;s3;s8;s9;s9;d11;s11;d13;s14;d15;s13s16;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃Br₂N₃OS
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.4506
Area:	478.28
Solvation:	-2.5064
Coulombic:	-20.9295

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	407.125
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.08
LogP (Chemaxon):	2.34

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value