ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4720807

Chemical ID:

4720807

Name [?]:

1-[3-[(2-chlorothiazol-5-yl)methoxy]phenyl]ethanone

SMILES [?]:

CC(=O)c1cccc(c1)OCc2cnc(s2)Cl

InChi [?]:

InChI=1/C12H10ClNO2S/c1-8(15)9-3-2-4-10(5-9)16-7-11-6-14-12(13)17-11/h2-6H,7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,6,5,7,9,13,11,2,4,8,12,15,17,14,3,10,16/rA:17nCCOCCCCCCOCCCNCSCl/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s8;s10;s11;d12;s13;d14;s12s15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₀ClNO₂S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.95049
Area:	461.635
Solvation:	-3.5904
Coulombic:	-21.5172

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	267.732
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	1.94
LogP (Chemaxon):	2.07

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