ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6611071

Chemical ID:

6611071

Name [?]:

3-(4-nitrophenyl)imidazolidine-2,4-dione

SMILES [?]:

c1cc(ccc1N2C(=O)CNC2=O)[N+](=O)[O-]

InChi [?]:

InChI=1/C9H7N3O4/c13-8-5-10-9(14)11(8)6-1-3-7(4-2-6)12(15)16/h1-4H,5H2,(H,10,14)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,10,6,3,8,12,11,7,14,9,13,15,16/E:(1,2)(3,4)(15,16)/CRV:12.5/rA:16nCCCCCCNCOCNCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s7s11;d12;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₇N₃O₄
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	1.9025
Area:	374.031
Solvation:	-7.44829
Coulombic:	-49.9147

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	221.17
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	0.16
LogP (Chemaxon):	0.53

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value