ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5803421

Chemical ID:

5803421

Name [?]:

(3-nitropyrazol-1-yl)-(p-tolyl)methanone

SMILES [?]:

Cc1ccc(cc1)C(=O)n2ccc(n2)[N+](=O)[O-]

InChi [?]:

InChI=1/C11H9N3O3/c1-8-2-4-9(5-3-8)11(15)13-7-6-10(12-13)14(16)17/h2-7H,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,4,6,12,11,2,5,13,8,14,10,15,9,16,17/E:(2,3)(4,5)(16,17)/CRV:14.5/rA:17nCCCCCCCCONCCCNN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;d11;s12;s10d13;s13;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₉N₃O₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	2.62383
Area:	403.69
Solvation:	-7.46841
Coulombic:	-30.9729

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	231.208
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.61
LogP (Chemaxon):	2.75

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