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Chemical ID: 7124027
Chemical ID:
7124027
Name [?]:
4-(5-oxo-3-phenyl-2H-pyrazol-1-yl)benzoate
SMILES [?]:
c1ccc(cc1)c2cc(=O)n([nH]2)c3ccc(cc3)C(=O)[O-]
InChi [?]:
InChI=1/C16H12N2O3/c19-15-10-14(11-4-2-1-3-5-11)17-18(15)13-8-6-12(7-9-13)16(20)21/h1-10,17H,(H,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,15,17,14,18,8,4,16,13,7,9,19,12,11,10,20,21/E:(2,3)(4,5)(6,7)(8,9)(20,21)/rA:21nCCCCCCCCCONNCCCCCCCOO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s9;s7s11;s11;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11N2O3- |
All Atoms: | 32 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.6135 |
Area: | 473.651 |
Solvation: | -44.4548 |
Coulombic: | -23.9336 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 279.27 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.54 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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