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Chemical ID: 4119199
Chemical ID:
4119199
Name [?]:
5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid
SMILES [?]:
c1ccc(cc1)N2C(=O)CC(=N2)C(=O)O
InChi [?]:
InChI=1/C10H8N2O3/c13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,10,4,11,8,13,12,7,9,14,15/E:(2,3)(4,5)(14,15)/rA:15nCCCCCCNCOCCNCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s7d11;s11;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8N2O3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.52199 |
Area: | 371.892 |
Solvation: | -2.7753 |
Coulombic: | -42.1612 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 204.182 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.84 |
LogP (Chemaxon): | 2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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