Chemical ID: 7121949

c1cc(cc(c1)C(=O)[O-])Cn2cc(cn2)Cl
Chemical ID:
7121949
Name [?]:
3-[(4-chloropyrazol-1-yl)methyl]benzoate
SMILES [?]:
c1cc(cc(c1)C(=O)[O-])Cn2cc(cn2)Cl
InChi [?]:
InChI=1/C11H9ClN2O2/c12-10-5-13-14(7-10)6-8-2-1-3-9(4-8)11(15)16/h1-5,7H,6H2,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,4,14,10,12,3,5,13,7,16,15,11,8,9/E:(15,16)/rA:16nCCCCCCCOO-CNCCCNCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;s11;d12;s13;s11d14;s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H8ClN2O2-
All Atoms:24
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:-33.7444
Area:416.537
Solvation:-44.1578
Coulombic:-4.9929
Bond Count [?]
All:17
Single:11
Double:6
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:235.646
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.98
LogP (Chemaxon):2.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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