ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6732351

Chemical ID:

6732351

Name [?]:

[4-(6-methylbenzothiazol-2-yl)phenyl] acetate

SMILES [?]:

Cc1ccc2c(c1)sc(n2)c3ccc(cc3)OC(=O)C

InChi [?]:

InChI=1/C16H13NO2S/c1-10-3-8-14-15(9-10)20-16(17-14)12-4-6-13(7-5-12)19-11(2)18/h3-9H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,3,12,16,13,15,4,7,2,18,11,14,5,6,9,10,19,17,8/E:(4,5)(6,7)/rA:20nCCCCCCCSCNCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s9;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃NO₂S
All Atoms:	33
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.84826
Area:	478.87
Solvation:	-2.1235
Coulombic:	-25.1052

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	283.346
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.69
LogP (Chemaxon):	4.43

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value