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Chemical ID: 5250070
Chemical ID:
5250070
Name [?]:
4-phenyl-1H-pyrazole-3-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2c[nH]nc2C(=O)O
InChi [?]:
InChI=1/C10H8N2O2/c13-10(14)9-8(6-11-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,8,4,7,11,12,9,10,13,14/E:(2,3)(4,5)(13,14)/rA:14nCCCCCCCCNNCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s11;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8N2O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.39375 |
Area: | 346.089 |
Solvation: | -2.25848 |
Coulombic: | -38.9546 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 188.183 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.18 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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