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Chemical ID: 5796491

c1cc(ccc1C=NNC(=O)CNC(=O)c2ccc(cc2)Cl)OC(=O)c3ccc(cc3)Br

Chemical ID:

5796491

Name [?]:

[4-[[2-(4-chlorobenzoyl)aminoacetyl]aminoiminomethyl]phenyl] 4-bromobenzoate

SMILES [?]:

c1cc(ccc1C=NNC(=O)CNC(=O)c2ccc(cc2)Cl)OC(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C23H17BrClN3O4/c24-18-7-3-17(4-8-18)23(31)32-20-11-1-15(2-12-20)13-27-28-21(29)14-26-22(30)16-5-9-19(25)10-6-16/h1-13H,14H2,(H,26,30)(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,5,27,31,17,21,28,30,18,20,2,4,7,12,6,16,26,29,19,3,10,14,24,32,22,13,8,9,11,15,25,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:32nCCCCCCCNNCOCNCOCCCCCCClOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s3;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇BrClN₃O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4512
Area:	730.086
Solvation:	-4.80093
Coulombic:	-62.114

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	514.756
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	6.09
LogP (Chemaxon):	4.71

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