ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7524595

Chemical ID:

7524595

Name [?]:

2-(3-methyl-4-nitro-phenoxy)-1-morpholino-ethanone

SMILES [?]:

Cc1cc(ccc1[N+](=O)[O-])OCC(=O)N2CCOCC2

InChi [?]:

InChI=1/C13H16N2O5/c1-10-8-11(2-3-12(10)15(17)18)20-9-13(16)14-4-6-19-7-5-14/h2-3,8H,4-7,9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,5,6,16,20,17,19,3,12,2,4,7,13,15,8,14,9,10,18,11/E:(4,5)(6,7)(17,18)/CRV:15.5/rA:20nCCCCCCCN+OO-OCCONCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s4;s11;s12;d13;s13;s15;s16;s17;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆N₂O₅
All Atoms:	36
Heavy Atoms:	20
Chiral Atoms:	None

ZAP Information [?]

Total:	1.00984
Area:	469.536
Solvation:	-10.7286
Coulombic:	-41.7695

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	0.85
LogP (Chemaxon):	None

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value