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Chemical ID: 4612830

c1ccc(cc1)COc2ccc(cc2C=NNC(=O)CNC(=O)c3ccc(cc3)F)Br

Chemical ID:

4612830

Name [?]:

N-[(2-benzyloxy-5-bromo-phenyl)methyleneaminocarbamoylmethyl]-4-fluoro-benzamide

SMILES [?]:

c1ccc(cc1)COc2ccc(cc2C=NNC(=O)CNC(=O)c3ccc(cc3)F)Br

InChi [?]:

InChI=1/C23H19BrFN3O3/c24-19-8-11-21(31-15-16-4-2-1-3-5-16)18(12-19)13-27-28-22(29)14-26-23(30)17-6-9-20(25)10-7-17/h1-13H,14-15H2,(H,26,30)(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,25,29,11,26,28,10,13,15,20,7,4,24,14,12,27,9,18,22,31,30,21,16,17,19,23,8/E:(2,3)(4,5)(6,7)(9,10)/rA:31nCCCCCCCOCCCCCCCNNCOCNCOCCCCCCFBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;w15;s16;s17;d18;s18;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉BrFN₃O₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.073
Area:	688.24
Solvation:	-6.13298
Coulombic:	-53.4339

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	484.318
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.75
LogP (Chemaxon):	4.62

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