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Chemical ID: 4494157

Chemical ID:

4494157

Name [?]:

(5-bromo-2-chloro-phenyl)-(2,6-dimethylmorpholin-4-yl)-methanone

SMILES [?]:

CC1CN(CC(O1)C)C(=O)c2cc(ccc2Cl)Br

InChi [?]:

InChI=1/C13H15BrClNO2/c1-8-6-16(7-9(2)18-8)13(17)11-5-10(14)3-4-12(11)15/h3-5,8-9H,6-7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,14,15,12,3,5,2,6,13,11,16,9,18,17,4,10,7/E:(1,2)(6,7)(8,9)/rA:18cCCCNCCOCCOCCCCCCClBr/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;d9;s9;s11;d12;s13;d14;d11s15;s16;s13;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅BrClNO₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	2

ZAP Information [?]

Total:	8.47006
Area:	453.808
Solvation:	-2.87513
Coulombic:	-26.2601

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	332.62
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.51
LogP (Chemaxon):	2.98

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value