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Chemical ID: 6646779

Cc1ccc(cc1)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br

Chemical ID:

6646779

Name [?]:

[4-[(4-methylbenzoyl)aminoiminomethyl]phenyl] 4-bromobenzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C22H17BrN2O3/c1-15-2-6-17(7-3-15)21(26)25-24-14-16-4-12-20(13-5-16)28-22(27)18-8-10-19(23)11-9-18/h2-14H,1H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,3,7,14,18,4,6,23,27,24,26,15,17,12,2,13,5,22,25,16,8,20,28,11,10,9,21,19/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:28nCCCCCCCCONNCCCCCCCOCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇BrN₂O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9212
Area:	625.085
Solvation:	-3.70588
Coulombic:	-41.5627

Bond Count [?]

All:	30
Single:	18
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	437.286
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.73
LogP (Chemaxon):	5.73

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