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Chemical ID: 6568732
Chemical ID:
6568732
Name [?]:
1-(2-carboxyethyl)-3-phenyl-pyrazole-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2c(cn(n2)CCC(=O)O)C(=O)O
InChi [?]:
InChI=1/C13H12N2O4/c16-11(17)6-7-15-8-10(13(18)19)12(14-15)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,13,12,9,4,8,14,7,17,11,10,15,16,18,19/E:(2,3)(4,5)(16,17)(18,19)/rA:19nCCCCCCCCCNNCCCOOCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;s13;d14;s14;s8;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N2O4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.9641 |
Area: | 451.649 |
Solvation: | -3.32712 |
Coulombic: | -58.1577 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 260.245 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.53 |
LogP (Chemaxon): | 1.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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