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Chemical ID: 4957301
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
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Experimental Annotations
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Descriptor Annotations
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