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Chemical ID: 6412995

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CNC(=O)c3ccccc3Br

Chemical ID:

6412995

Name [?]:

[4-[[2-(2-bromobenzoyl)aminoacetyl]aminoiminomethyl]-2-methoxy-phenyl] benzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CNC(=O)c3ccccc3Br

InChi [?]:

InChI=1/C24H20BrN3O5/c1-32-21-13-16(11-12-20(21)33-24(31)17-7-3-2-4-8-17)14-27-28-22(29)15-26-23(30)18-9-5-6-10-19(18)25/h2-14H,15H2,1H3,(H,26,30)(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,29,30,13,17,28,31,6,7,4,18,23,5,12,27,32,8,3,21,25,10,33,24,19,20,22,26,11,2,9/E:(3,4)(7,8)/rA:33nCOCCCCCCOCOCCCCCCCNNCOCNCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;w18;s19;s20;d21;s21;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀BrN₃O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6013
Area:	714.737
Solvation:	-6.26713
Coulombic:	-68.9804

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	510.337
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.11
LogP (Chemaxon):	3.94

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