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Chemical ID: 5058347
Chemical ID:
5058347
Name [?]:
5-methoxy-2,3-dimethyl-benzothiazole
SMILES [?]:
Cc1[n+](c2cc(ccc2s1)OC)C
InChi [?]:
InChI=1/C10H12NOS/c1-7-11(2)9-6-8(12-3)4-5-10(9)13-7/h4-6H,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,13,12,7,8,5,2,6,4,9,3,11,10/CRV:11+1/rA:13nCCN+CCCCCCSOCC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s6;s11;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12NOS+ |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.3378 |
Area: | 353.041 |
Solvation: | -28.1639 |
Coulombic: | 12.7159 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 194.274 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.71 |
LogP (Chemaxon): | -1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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