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Chemical ID: 6490242

c1ccc(c(c1)C(=O)NN=Cc2cc(ccc2O)[N+](=O)[O-])OCc3cccc(c3)Br

Chemical ID:

6490242

Name [?]:

2-[(3-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitro-phenyl)methyleneamino]benzamide

SMILES [?]:

c1ccc(c(c1)C(=O)NN=Cc2cc(ccc2O)[N+](=O)[O-])OCc3cccc(c3)Br

InChi [?]:

InChI=1/C21H16BrN3O5/c22-16-5-3-4-14(10-16)13-30-20-7-2-1-6-18(20)21(27)24-23-12-15-11-17(25(28)29)8-9-19(15)26/h1-12,26H,13H2,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,2,26,25,27,6,3,15,16,29,13,11,23,24,12,28,14,5,17,4,7,30,10,9,19,18,8,20,21,22/E:(28,29)/CRV:25.5/rA:30nCCCCCCCONNCCCCCCCON+OO-OCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s17;s14;d19;s19;s4;s22;s23;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆BrN₃O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	4.11221
Area:	633.076
Solvation:	-11.7147
Coulombic:	-52.8601

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	470.273
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.78
LogP (Chemaxon):	5.23

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

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Chemical Mix	Source	External ID	Descriptor	Value