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Chemical ID: 5793957

Cc1ccccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Br

Chemical ID:

5793957

Name [?]:

[4-[[2-(2-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-bromobenzoate

SMILES [?]:

Cc1ccccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Br

InChi [?]:

InChI=1/C23H19BrN2O4/c1-16-5-2-3-8-21(16)29-15-22(27)26-25-14-17-9-11-20(12-10-17)30-23(28)18-6-4-7-19(24)13-18/h2-14H,15H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,4,5,26,3,25,27,6,16,20,17,19,29,14,9,2,15,24,28,18,7,10,22,30,13,12,11,23,8,21/E:(9,10)(11,12)/rA:30nCCCCCCCOCCONNCCCCCCCOCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉BrN₂O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.761
Area:	674.848
Solvation:	-6.11021
Coulombic:	-46.8952

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	467.312
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.2
LogP (Chemaxon):	5.5

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