ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7158217

Chemical ID:

7158217

Name [?]:

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

SMILES [?]:

Cc1c(cnn1C)CN(C)C(=O)c2cc(c(s2)Br)Br

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,10,7,14,4,8,2,3,15,13,16,11,19,18,5,9,6,12,17/rA:19nCCCCNNCCNCCOCCCCSBrBr/rB:s1;d2;s3;d4;s2s5;s6;s3;s8;s9;s9;d11;s11;d13;s14;d15;s13s16;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃Br₂N₃OS
All Atoms:	32
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.40335
Area:	477.215
Solvation:	-2.52703
Coulombic:	-20.7252

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:	2.17
LogP (Chemaxon):	2.18

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