Chemical ID: 4602492

Cc1cc(n(n1)Cc2ccc(o2)C(=O)O)C
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue