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Chemical ID: 6414486

Cc1ccc(cc1C)OCC(=O)NN=Cc2cc(ccc2OC(=O)c3ccc(o3)[N+](=O)[O-])Br

Chemical ID:

6414486

Name [?]:

[4-bromo-2-[[2-(3,4-dimethylphenoxy)acetyl]aminoiminomethyl]phenyl] 5-nitrofuran-2-carboxylate

SMILES [?]:

Cc1ccc(cc1C)OCC(=O)NN=Cc2cc(ccc2OC(=O)c3ccc(o3)[N+](=O)[O-])Br

InChi [?]:

InChI=1/C22H18BrN3O7/c1-13-3-5-17(9-14(13)2)31-12-20(27)25-24-11-15-10-16(23)4-6-18(15)33-22(28)19-7-8-21(32-19)26(29)30/h3-11H,12H2,1-2H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,8,3,19,4,20,26,27,6,17,15,10,2,7,16,18,5,21,25,11,28,23,33,14,13,30,12,24,31,32,9,29,22/E:(29,30)/CRV:26.5/rA:33nCCCCCCCCOCCONNCCCCCCCOCOCCCCON+OO-Br/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;d23;s23;d25;s26;d27;s25s28;s28;d30;s30;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈BrN₃O₇
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	4.4969
Area:	712.422
Solvation:	-13.3136
Coulombic:	-66.2518

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	516.298
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.49
LogP (Chemaxon):	4.82

Name Annotations

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

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