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Chemical ID: 4602492
Chemical ID:
4602492
Name [?]:
5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
SMILES [?]:
Cc1cc(n(n1)Cc2ccc(o2)C(=O)O)C
InChi [?]:
InChI=1/C11H12N2O3/c1-7-5-8(2)13(12-7)6-9-3-4-10(16-9)11(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,16,9,10,3,7,2,4,8,11,13,6,5,14,15,12/E:(14,15)/rA:16nCCCCNNCCCCCOCOOC/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;s8s11;s11;d13;s13;s4;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12N2O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.90231 |
Area: | 405.377 |
Solvation: | -3.23213 |
Coulombic: | -38.9599 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 220.225 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.01 |
LogP (Chemaxon): | -0.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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