ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7196304

Chemical ID:

7196304

Name [?]:

4-chloro-1-[(4-fluorophenyl)methyl]-3-isothiocyanato-pyrazole

SMILES [?]:

c1cc(ccc1Cn2cc(c(n2)N=C=S)Cl)F

InChi [?]:

InChI=1/C11H7ClFN3S/c12-10-6-16(15-11(10)14-7-17)5-8-1-3-9(13)4-2-8/h1-4,6H,5H2

InChi Info:

AuxInfo=1/0/N:1,5,2,4,7,9,14,6,3,10,11,16,17,13,12,8,15/E:(1,2)(3,4)/rA:17nCCCCCCCNCCCNNCSClF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;s8d11;s11;d13;d14;s10;s3;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₇ClFN₃S
All Atoms:	24
Heavy Atoms:	17
Chiral Atoms:	None

ZAP Information [?]

Total:	8.75089
Area:	442.884
Solvation:	-2.32122
Coulombic:	-14.5464

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.5
LogP (Chemaxon):	None

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value