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Chemical ID: 6826359
Chemical ID:
6826359
Name [?]:
1-(benzoimidazol-1-ylmethyl)pyrazole-3-carboxylate
SMILES [?]:
c1ccc2c(c1)ncn2Cn3ccc(n3)C(=O)[O-]
InChi [?]:
InChI=1/C12H10N4O2/c17-12(18)10-5-6-16(14-10)8-15-7-13-9-3-1-2-4-11(9)15/h1-7H,8H2,(H,17,18)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,13,12,8,10,5,14,4,16,7,15,9,11,17,18/E:(17,18)/rA:18nCCCCCCNCNCNCCCNCOO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;s10;s11;d12;s13;s11d14;s14;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9N4O2- |
All Atoms: | 27 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -35.8585 |
Area: | 412.502 |
Solvation: | -46.171 |
Coulombic: | -15.7415 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 241.226 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.2 |
LogP (Chemaxon): | 0.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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