ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6546584

Chemical ID:

6546584

Name [?]:

3-methoxyimino-5-nitro-indolin-2-one

SMILES [?]:

CON=C1c2cc(ccc2NC1=O)[N+](=O)[O-]

InChi [?]:

InChI=1/C9H7N3O4/c1-16-11-8-6-4-5(12(14)15)2-3-7(6)10-9(8)13/h2-4H,1H3,(H,10,11,13)

InChi Info:

AuxInfo=1/1/N:1,8,9,6,7,5,10,4,12,11,3,14,13,15,16,2/E:(14,15)/CRV:12.5/rA:16nCONCCCCCCCNCON+OO-/rB:s1;s2;w3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s7;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	1.87875
Area:	386.886
Solvation:	-7.7934
Coulombic:	-36.3539

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	2
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	221.17
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	1.19
LogP (Chemaxon):	1.76

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