ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7196520

Chemical ID:

7196520

Name [?]:

methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate

SMILES [?]:

COC(=O)c1ccn(n1)COc2ccc(cc2Cl)Cl

InChi [?]:

InChI=1/C12H10Cl2N2O3/c1-18-12(17)10-4-5-16(15-10)7-19-11-3-2-8(13)6-9(11)14/h2-6H,7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,6,7,16,10,15,17,5,12,3,19,18,9,8,4,2,11/rA:19nCOCOCCCNNCOCCCCCCClCl/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₀Cl₂N₂O₃
All Atoms:	29
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.95525
Area:	496.099
Solvation:	-3.44722
Coulombic:	-33.7589

Bond Count [?]

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

Chemical Properties

Molecular Weight:	301.125
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.56
LogP (Chemaxon):	3.29

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value