Chemical ID: 7122546

Cc1c(c(n(n1)Cc2cccc(c2)C(=O)[O-])C)Cl
Chemical ID:
7122546
Name [?]:
3-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]benzoate
SMILES [?]:
Cc1c(c(n(n1)Cc2cccc(c2)C(=O)[O-])C)Cl
InChi [?]:
InChI=1/C13H13ClN2O2/c1-8-12(14)9(2)16(15-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,10,9,11,13,7,2,4,8,12,3,14,18,6,5,15,16/E:(17,18)/rA:18nCCCCNNCCCCCCCCOO-CCl/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s10;d11;d8s12;s12;d14;s14;s4;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H12ClN2O2-
All Atoms:30
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:-33.4806
Area:447.909
Solvation:-44.6783
Coulombic:-4.63695
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

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