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Chemical ID: 5433961
Chemical ID:
5433961
Name [?]:
5-(2,5-dimethoxyphenyl)-2H-pyrazole-3-carboxylic acid
SMILES [?]:
COc1ccc(c(c1)c2cc([nH]n2)C(=O)O)OC
InChi [?]:
InChI=1/C12H12N2O4/c1-17-7-3-4-11(18-2)8(5-7)9-6-10(12(15)16)14-13-9/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,18,4,5,8,10,3,7,9,11,6,14,13,12,15,16,2,17/E:(15,16)/rA:18nCOCCCCCCCCCNNCOOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d9s12;s11;d14;s14;s6;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.32179 |
Area: | 428.098 |
Solvation: | -5.38066 |
Coulombic: | -50.1252 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 248.235 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.11 |
LogP (Chemaxon): | 1.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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