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Chemical ID: 4696490
Chemical ID:
4696490
Name [?]:
2-[(2-chlorothiazol-5-yl)methoxy]benzonitrile
SMILES [?]:
c1ccc(c(c1)C#N)OCc2cnc(s2)Cl
InChi [?]:
InChI=1/C11H7ClN2OS/c12-11-14-6-9(16-11)7-15-10-4-2-1-3-8(10)5-13/h1-4,6H,7H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,7,12,10,5,11,4,14,16,8,13,9,15/rA:16nCCCCCCCNOCCCNCSCl/rB:s1;d2;s3;d4;d1s5;s5;t7;s4;s9;s10;d11;s12;d13;s11s14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H7ClN2OS |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.13986 |
Area: | 440.645 |
Solvation: | -2.87626 |
Coulombic: | -18.2379 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 250.705 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.82 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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