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Chemical ID: 4513970
Chemical ID:
4513970
Name [?]:
3-ethyl-6-methoxy-2-methyl-benzothiazole
SMILES [?]:
CC[n+]1c(sc2c1ccc(c2)OC)C
InChi [?]:
InChI=1/C11H14NOS/c1-4-12-8(2)14-11-7-9(13-3)5-6-10(11)12/h5-7H,4H2,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,14,13,2,9,8,11,4,10,7,6,3,12,5/CRV:12+1/rA:14nCCN+CSCCCCCCOCC/rB:s1;s2;d3;s4;s5;s3s6;d7;s8;d9;d6s10;s10;s12;s4;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14NOS+ |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.5257 |
Area: | 371.678 |
Solvation: | -27.8176 |
Coulombic: | 12.5446 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 208.301 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.13 |
LogP (Chemaxon): | -1.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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