Chemical ID: 7196312

c1cc(c(c(c1)Cl)Cn2ccc(n2)N=C=S)Cl
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

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Descriptor Annotations

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