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Chemical ID: 4502722

Chemical ID:

4502722

Name [?]:

(4-benzyloxy-3-bromo-5-methoxy-phenyl)-(1-piperidyl)methanone

SMILES [?]:

COc1cc(cc(c1OCc2ccccc2)Br)C(=O)N3CCCCC3

InChi [?]:

InChI=1/C20H22BrNO3/c1-24-18-13-16(20(23)22-10-6-3-7-11-22)12-17(21)19(18)25-14-15-8-4-2-5-9-15/h2,4-5,8-9,12-13H,3,6-7,10-11,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,23,13,15,22,24,12,16,21,25,6,4,10,11,5,7,3,8,18,17,20,19,2,9/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCOCCCCCCOCCCCCCCBrCONCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s7;s5;d18;s18;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂BrNO₃
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	9.58661
Area:	562.575
Solvation:	-4.47776
Coulombic:	-33.792

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	404.298
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.5
LogP (Chemaxon):	3.98

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