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Chemical ID: 4779373
Chemical ID:
4779373
Name [?]:
methyl 1-(3,5-dichlorophenyl)-5-hydroxy-pyrazole-3-carboxylate
SMILES [?]:
COC(=O)c1cc(n(n1)c2cc(cc(c2)Cl)Cl)O
InChi [?]:
InChI=1/C11H8Cl2N2O3/c1-18-11(17)9-5-10(16)15(14-9)8-3-6(12)2-7(13)4-8/h2-5,16H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,11,15,6,12,14,10,5,7,3,17,16,9,8,18,4,2/E:(3,4)(6,7)(12,13)/rA:18nCOCOCCCNNCCCCCCClClO/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s8;s10;d11;s12;d13;d10s14;s14;s12;s7;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8Cl2N2O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.9059 |
Area: | 467.998 |
Solvation: | -2.79405 |
Coulombic: | -42.5247 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 287.098 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.35 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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