Chemical ID: 7196281

Cc1ccc(c(c1)C)OCn2ccc(n2)C(=O)[O-]
Chemical ID:
7196281
Name [?]:
1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxylate
SMILES [?]:
Cc1ccc(c(c1)C)OCn2ccc(n2)C(=O)[O-]
InChi [?]:
InChI=1/C13H14N2O3/c1-9-3-4-12(10(2)7-9)18-8-15-6-5-11(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,8,3,4,13,12,7,10,2,6,14,5,16,15,11,17,18,9/E:(16,17)/rA:18nCCCCCCCCOCNCCCNCOO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;d12;s13;s11d14;s14;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H13N2O3-
All Atoms:31
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:-34.2784
Area:441.994
Solvation:-45.3283
Coulombic:-14.1446
Bond Count [?]
All:19
Single:13
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:245.254
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.18
LogP (Chemaxon):3.15

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