Chemical ID: 4957301

CCOC(=O)COc1ccc2c(c1)sc(n2)C
Chemical ID:
4957301
Name [?]:
ethyl 2-(2-methylbenzothiazol-6-yl)oxyacetate
SMILES [?]:
CCOC(=O)COc1ccc2c(c1)sc(n2)C
InChi [?]:
InChI=1/C12H13NO3S/c1-3-15-12(14)7-16-9-4-5-10-11(6-9)17-8(2)13-10/h4-6H,3,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,9,10,13,6,15,8,11,12,4,16,5,3,7,14/rA:17nCCOCOCOCCCCCCSCNC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H13NO3S
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:7.68189
Area:448.465
Solvation:-3.52973
Coulombic:-31.4436
Bond Count [?]
All:18
Single:13
Double:5
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:251.303
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.83
LogP (Chemaxon):2.12

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue