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Chemical ID: 7245000
Chemical ID:
7245000
Name [?]:
2-(5-oxo-1-phenyl-2H-pyrazol-3-yl)acetic acid
SMILES [?]:
c1ccc(cc1)n2c(=O)cc([nH]2)CC(=O)O
InChi [?]:
InChI=1/C11H10N2O3/c14-10-6-8(7-11(15)16)12-13(10)9-4-2-1-3-5-9/h1-6,12H,7H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,10,13,11,4,8,14,12,7,9,15,16/E:(2,3)(4,5)(15,16)/rA:16nCCCCCCNCOCCNCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;d10;s7s11;s11;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N2O3 |
All Atoms: | 26 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.28827 |
Area: | 391.556 |
Solvation: | -3.50064 |
Coulombic: | -47.22 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 218.209 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.89 |
LogP (Chemaxon): | 0.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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