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Chemical ID: 4378701

Chemical ID:

4378701

Name [?]:

1-morpholino-2-(4-nitrophenoxy)-ethanone

SMILES [?]:

c1cc(ccc1[N+](=O)[O-])OCC(=O)N2CCOCC2

InChi [?]:

InChI=1/C12H14N2O5/c15-12(13-5-7-18-8-6-13)9-19-11-3-1-10(2-4-11)14(16)17/h1-4H,5-9H2

InChi Info:

AuxInfo=1/0/N:1,5,2,4,15,19,16,18,11,6,3,12,14,7,13,8,9,17,10/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:14.5/rA:19nCCCCCCN+OO-OCCONCCOCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;s11;d12;s12;s14;s15;s16;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₄N₂O₅
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	0.083401
Area:	455.083
Solvation:	-11.2937
Coulombic:	-41.032

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	266.25
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	0.62
LogP (Chemaxon):	0.57

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