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Chemical ID: 7196301
Chemical ID:
7196301
Name [?]:
4-chloro-1-[(2-chlorophenyl)methyl]-3-isothiocyanato-pyrazole
SMILES [?]:
c1ccc(c(c1)Cn2cc(c(n2)N=C=S)Cl)Cl
InChi [?]:
InChI=1/C11H7Cl2N3S/c12-9-4-2-1-3-8(9)5-16-6-10(13)11(15-16)14-7-17/h1-4,6H,5H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,7,9,14,5,4,10,11,17,16,13,12,8,15/rA:17nCCCCCCCNCCCNNCSClCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;s8d11;s11;d13;d14;s10;s4;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H7Cl2N3S |
All Atoms: | 24 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.7408 |
Area: | 449.017 |
Solvation: | -1.48462 |
Coulombic: | -11.636 |
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: | 4.96 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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