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Chemical ID: 6407306

CC(C(=O)NN=Cc1cc(ccc1OCC=C)Br)Oc2ccccc2[N+](=O)[O-]

Chemical ID:

6407306

Name [?]:

N-[(2-allyloxy-5-bromo-phenyl)methyleneamino]-2-(2-nitrophenoxy)-propanamide

SMILES [?]:

CC(C(=O)NN=Cc1cc(ccc1OCC=C)Br)Oc2ccccc2[N+](=O)[O-]

InChi [?]:

InChI=1/C19H18BrN3O5/c1-3-10-27-17-9-8-15(20)11-14(17)12-21-22-19(24)13(2)28-18-7-5-4-6-16(18)23(25)26/h3-9,11-13H,1,10H2,2H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:17,1,16,23,22,24,21,11,12,15,9,7,2,8,10,25,13,20,3,18,6,5,26,4,27,28,14,19/E:(25,26)/CRV:23.5/rA:28cCCCONNCCCCCCCOCCCBrOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s13;s14;s15;d16;s10;s2;s19;s20;d21;s22;d23;d20s24;s25;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈BrN₃O₅
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	1.28417
Area:	619.68
Solvation:	-14.2078
Coulombic:	-44.0582

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	448.267
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.3
LogP (Chemaxon):	4.79

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