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Chemical ID: 7196312
Chemical ID:
7196312
Name [?]:
1-[(2,6-dichlorophenyl)methyl]-3-isothiocyanato-pyrazole
SMILES [?]:
c1cc(c(c(c1)Cl)Cn2ccc(n2)N=C=S)Cl
InChi [?]:
InChI=1/C11H7Cl2N3S/c12-9-2-1-3-10(13)8(9)6-16-5-4-11(15-16)14-7-17/h1-5H,6H2
InChi Info:
AuxInfo=1/0/N:1,2,6,11,10,8,15,4,3,5,12,17,7,14,13,9,16/E:(2,3)(9,10)(12,13)/rA:17nCCCCCCClCNCCCNNCSCl/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;s9;d10;s11;s9d12;s12;d14;d15;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H7Cl2N3S |
All Atoms: | 24 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.40896 |
Area: | 439.106 |
Solvation: | -1.56868 |
Coulombic: | -10.5794 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 284.165 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.04 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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