ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7155718

Chemical ID:

7155718

Name [?]:

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

SMILES [?]:

CCn1cc(cn1)CN(C)C(=O)c2cc(c(s2)Br)Br

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,10,2,14,6,8,4,5,15,13,16,11,19,18,7,9,3,12,17/rA:19nCCNCCCNCNCCOCCCCSBrBr/rB:s1;s2;s3;d4;s5;s3d6;s5;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:	9.30544
Area:	482.277
Solvation:	-2.75147
Coulombic:	-20.8397

Bond Count [?]

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

Chemical Properties

Molecular Weight:	407.125
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.36
LogP (Chemaxon):	2.51

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