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Chemical ID: 4952960
Chemical ID:
4952960
Name [?]:
2-[2-(4-chlorophenyl)vinyl]-3-methyl-benzothiazole
SMILES [?]:
C[n+]1c2ccccc2sc1C=Cc3ccc(cc3)Cl
InChi [?]:
InChI=1/C16H13ClNS/c1-18-14-4-2-3-5-15(14)19-16(18)11-8-12-6-9-13(17)10-7-12/h2-11H,1H3/q+1
InChi Info:
AuxInfo=1/0/N:1,5,6,4,7,14,18,12,15,17,11,13,16,3,8,10,19,2,9/E:(6,7)(9,10)/CRV:18+1/rA:19nCN+CCCCCCSCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13ClNS+ |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -16.1583 |
Area: | 449.431 |
Solvation: | -27.3941 |
Coulombic: | 14.9652 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 286.8 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 5.36 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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