ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7193686

Chemical ID:

7193686

Name [?]:

1-[(2,6-dichlorophenyl)methyl]-5-methyl-3-nitro-pyrazole

SMILES [?]:

Cc1cc(nn1Cc2c(cccc2Cl)Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C11H9Cl2N3O2/c1-7-5-11(16(17)18)14-15(7)6-8-9(12)3-2-4-10(8)13/h2-5H,6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,11,10,12,3,7,2,8,9,13,4,15,14,5,6,16,17,18/E:(3,4)(9,10)(12,13)(17,18)/CRV:16.5/rA:18nCCCCNNCCCCCCCClClN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s10;d11;d8s12;s13;s9;s4;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₉Cl₂N₃O₂
All Atoms:	27
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	3.41088
Area:	428.789
Solvation:	-7.30885
Coulombic:	-21.182

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	286.114
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.88
LogP (Chemaxon):	3.8

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