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Chemical ID: 5624265
Chemical ID:
5624265
Name [?]:
2-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid
SMILES [?]:
c1ccc(cc1)C2=NN(C(=O)C2)c3ccccc3C(=O)O
InChi [?]:
InChI=1/C16H12N2O3/c19-15-10-13(11-6-2-1-3-7-11)17-18(15)14-9-5-4-8-12(14)16(20)21/h1-9H,10H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,16,15,3,5,17,14,12,4,18,7,13,10,19,8,9,11,20,21/E:(2,3)(6,7)(20,21)/rA:21nCCCCCCCNNCOCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s7s10;s9;s13;d14;s15;d16;d13s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.22117 |
Area: | 456.5 |
Solvation: | -3.19133 |
Coulombic: | -42.7719 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 280.278 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.78 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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