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Chemical ID: 4616078
Chemical ID:
4616078
Name [?]:
2-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)carbamoyl]terephthalic acid
SMILES [?]:
Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)c3cc(ccc3C(=O)O)C(=O)O
InChi [?]:
InChI=1/C20H17N3O6/c1-11-16(18(25)23(22(11)2)13-6-4-3-5-7-13)21-17(24)15-10-12(19(26)27)8-9-14(15)20(28)29/h3-10H,1-2H3,(H,21,24)(H,26,27)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,8,12,11,13,10,14,21,22,19,2,20,9,23,18,3,16,4,27,24,15,7,6,17,5,28,29,25,26/E:(4,5)(6,7)(26,27)(28,29)/rA:29cCCCCONNCCCCCCCNCOCCCCCCCOOCOO/rB:s1;d2;s3;d4;s4;s2s6;s7;s6;s9;d10;s11;d12;d9s13;s3;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d24;s24;s20;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N3O6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.96053 |
Area: | 594.359 |
Solvation: | -5.89845 |
Coulombic: | -91.948 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 395.366 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 2.05 |
LogP (Chemaxon): | 1.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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