ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6474629

Chemical ID:

6474629

Name [?]:

methyl 1-(3-chlorophenyl)-4-cyano-pyrazole-3-carboxylate

SMILES [?]:

COC(=O)c1c(cn(n1)c2cccc(c2)Cl)C#N

InChi [?]:

InChI=1/C12H8ClN3O2/c1-18-12(17)11-8(6-14)7-16(15-11)10-4-2-3-9(13)5-10/h2-5,7H,1H3

InChi Info:

AuxInfo=1/0/N:1,12,13,11,15,17,7,6,14,10,5,3,16,18,9,8,4,2/rA:18nCOCOCCCNNCCCCCCClCN/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s8;s10;d11;s12;d13;d10s14;s14;s6;t17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₈ClN₃O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.49569
Area:	455.922
Solvation:	-2.90235
Coulombic:	-28.1889

Bond Count [?]

All:	19
Single:	12
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	261.664
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.28
LogP (Chemaxon):	2.28

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

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Chemical Mix	Source	External ID	Descriptor	Value