Chemical ID: 7196306

c1ccc(c(c1)Cn2cc(c(n2)N=C=S)Br)Cl
Chemical ID:
7196306
Name [?]:
4-bromo-1-[(2-chlorophenyl)methyl]-3-isothiocyanato-pyrazole
SMILES [?]:
c1ccc(c(c1)Cn2cc(c(n2)N=C=S)Br)Cl
InChi [?]:
InChI=1/C11H7BrClN3S/c12-9-6-16(15-11(9)14-7-17)5-8-3-1-2-4-10(8)13/h1-4,6H,5H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,7,9,14,5,10,4,11,16,17,13,12,8,15/rA:17nCCCCCCCNCCCNNCSBrCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;s8d11;s11;d13;d14;s10;s4;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H7BrClN3S
All Atoms:24
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:9.63543
Area:445.051
Solvation:-1.49084
Coulombic:-11.0877
Bond Count [?]
All:18
Single:11
Double:7
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:328.616
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.13
LogP (Chemaxon):5.35

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue