Chemical ID: 6741027

Cc1c(c(n(n1)Cc2ccc(cc2)C(=O)[O-])C)Cl
Chemical ID:
6741027
Name [?]:
4-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]benzoate
SMILES [?]:
Cc1c(c(n(n1)Cc2ccc(cc2)C(=O)[O-])C)Cl
InChi [?]:
InChI=1/C13H13ClN2O2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(6-4-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,9,13,10,12,7,2,4,8,11,3,14,18,6,5,15,16/E:(3,4)(5,6)(17,18)/rA:18nCCCCNNCCCCCCCCOO-CCl/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s4;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H12ClN2O2-
All Atoms:30
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:-33.0518
Area:447.452
Solvation:-44.2381
Coulombic:-5.29907
Bond Count [?]
All:19
Single:13
Double:6
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:263.699
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.36
LogP (Chemaxon):2.09

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