Chemical ID: 7124027

c1ccc(cc1)c2cc(=O)n([nH]2)c3ccc(cc3)C(=O)[O-]
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

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Descriptor Annotations

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