ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7196506

Chemical ID:

7196506

Name [?]:

methyl 1-[(3-chloro-4-fluoro-phenoxy)methyl]pyrazole-3-carboxylate

SMILES [?]:

COC(=O)c1ccn(n1)COc2ccc(c(c2)Cl)F

InChi [?]:

InChI=1/C12H10ClFN2O3/c1-18-12(17)11-4-5-16(15-11)7-19-8-2-3-10(14)9(13)6-8/h2-6H,7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,13,14,6,7,17,10,12,16,15,5,3,18,19,9,8,4,2,11/rA:19nCOCOCCCNNCOCCCCCCClF/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₀ClFN₂O₃
All Atoms:	29
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.51722
Area:	468.967
Solvation:	-4.20696
Coulombic:	-36.3274

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	284.671
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.1
LogP (Chemaxon):	2.91

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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