ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4952993

Chemical ID:

4952993

Name [?]:

1-(4-chlorophenyl)-2-(2-methylmorpholin-4-yl)-ethanone

SMILES [?]:

CC1CN(CCO1)CC(=O)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C13H16ClNO2/c1-10-8-15(6-7-17-10)9-13(16)11-2-4-12(14)5-3-11/h2-5,10H,6-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,12,16,13,15,5,6,3,8,2,11,14,9,17,4,10,7/E:(2,3)(4,5)/rA:17cCCCNCCOCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆ClNO₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	2

ZAP Information [?]

Total:	6.50513
Area:	439.806
Solvation:	-4.49001
Coulombic:	-20.7549

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	253.724
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.07
LogP (Chemaxon):	1.81

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