Chemical ID: 7197191

Cc1c(cnn1CCC(=O)[O-])Cl
Chemical ID:
7197191
Name [?]:
3-(4-chloro-5-methyl-pyrazol-1-yl)propanoate
SMILES [?]:
Cc1c(cnn1CCC(=O)[O-])Cl
InChi [?]:
InChI=1/C7H9ClN2O2/c1-5-6(8)4-9-10(5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)/p-1
InChi Info:
AuxInfo=1/1/N:1,8,7,4,2,3,9,12,5,6,10,11/E:(11,12)/rA:12nCCCCNNCCCOO-Cl/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s3;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C7H8ClN2O2-
All Atoms:20
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:-34.7204
Area:355.05
Solvation:-43.5966
Coulombic:-2.77108
Bond Count [?]
All:12
Single:9
Double:3
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:187.603
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:0.43
LogP (Chemaxon):0.45

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