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Chemical ID: 5037428

Cc1ccc(c(c1C)OCC(=O)NN=Cc2ccc(c(c2)O)[N+](=O)[O-])C

Chemical ID:

5037428

Name [?]:

N-[(3-hydroxy-4-nitro-phenyl)methyleneamino]-2-(2,3,6-trimethylphenoxy)-acetamide

SMILES [?]:

Cc1ccc(c(c1C)OCC(=O)NN=Cc2ccc(c(c2)O)[N+](=O)[O-])C

InChi [?]:

InChI=1/C18H19N3O5/c1-11-4-5-12(2)18(13(11)3)26-10-17(23)20-19-9-14-6-7-15(21(24)25)16(22)8-14/h4-9,22H,10H2,1-3H3,(H,20,23)

InChi Info:

AuxInfo=1/1/N:1,26,8,3,4,17,18,21,15,10,2,5,7,16,19,20,11,6,14,13,23,22,12,24,25,9/E:(24,25)/CRV:21.5/rA:26nCCCCCCCCOCCONNCCCCCCCON+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s19;d23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉N₃O₅
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	1.56777
Area:	576.345
Solvation:	-12.8409
Coulombic:	-51.2756

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	357.361
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.57
LogP (Chemaxon):	4.09

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