ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7196512

Chemical ID:

7196512

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1Cl)OCn2ccc(n2)C(=O)OC

InChi [?]:

InChI=1/C13H13ClN2O3/c1-9-7-10(3-4-11(9)14)19-8-16-6-5-12(15-16)13(17)18-2/h3-7H,8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,5,6,13,12,3,10,2,4,7,14,16,8,15,11,17,18,9/rA:19nCCCCCCCClOCNCCCNCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;d12;s13;s11d14;s14;d16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃ClN₂O₃
All Atoms:	32
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.77068
Area:	480.969
Solvation:	-3.25354
Coulombic:	-33.6791

Bond Count [?]

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

Chemical Properties

Molecular Weight:	280.707
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.16
LogP (Chemaxon):	3.24

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value