ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4772865

Chemical ID:

4772865

Name [?]:

1-(2-methoxy-4-nitro-phenyl)pyrrole

SMILES [?]:

COc1cc(ccc1n2cccc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C11H10N2O3/c1-16-11-8-9(13(14)15)4-5-10(11)12-6-2-3-7-12/h2-8H,1H3

InChi Info:

AuxInfo=1/0/N:1,11,12,6,7,10,13,4,5,8,3,9,14,15,16,2/E:(2,3)(6,7)(14,15)/CRV:13.5/rA:16nCOCCCCCCNCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;s9d12;s5;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀N₂O₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	1.78717
Area:	386.689
Solvation:	-7.88005
Coulombic:	-22.9461

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	218.209
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.37
LogP (Chemaxon):	2.41

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