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Chemical ID: 6167120
Chemical ID:
6167120
Name [?]:
3-[5-[[1-(4-methoxycarbonylphenyl)-3,5-dioxo-pyrazolidin-4-ylidene]methyl]-2-furyl]benzoic acid
SMILES [?]:
COC(=O)c1ccc(cc1)N2C(=O)C(=Cc3ccc(o3)c4cccc(c4)C(=O)O)C(=O)N2
InChi [?]:
InChI=1/C23H16N2O7/c1-31-23(30)13-5-7-16(8-6-13)25-21(27)18(20(26)24-25)12-17-9-10-19(32-17)14-3-2-4-15(11-14)22(28)29/h2-12H,1H3,(H,24,26)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,6,10,7,9,17,18,26,15,5,21,25,8,16,14,19,30,12,27,3,32,11,31,13,28,29,4,2,20/E:(5,6)(7,8)(28,29)/rA:32nCOCOCCCCCCNCOCCCCCCOCCCCCCCOOCON/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;w14;s15;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;s14;d30;s11s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16N2O7 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1854 |
Area: | 621.31 |
Solvation: | -5.34737 |
Coulombic: | -86.4221 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 432.382 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.85 |
LogP (Chemaxon): | 1.97 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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