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Chemical ID: 5680018
Chemical ID:
5680018
Name [?]:
4-(hydroxy-phenyl-methylene)-5-(4-nitrophenyl)-1-phenethyl-pyrrolidine-2,3-dione
SMILES [?]:
c1ccc(cc1)CCN2C(C(=C(c3ccccc3)O)C(=O)C2=O)c4ccc(cc4)N(=O)=O
InChi [?]:
InChI=1/C25H20N2O5/c28-23(19-9-5-2-6-10-19)21-22(18-11-13-20(14-12-18)27(31)32)26(25(30)24(21)29)16-15-17-7-3-1-4-8-17/h1-14,22,28H,15-16H2
InChi Info:
AuxInfo=1/0/N:1,16,2,6,15,17,3,5,14,18,25,29,26,28,7,8,4,24,13,27,11,10,12,20,22,9,30,19,21,23,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:27.5/rA:32cCCCCCCCCNCCCCCCCCCOCOCOCCCCCCNOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s12;s11;d20;s9s20;d22;s10;s24;d25;s26;d27;d24s28;s27;d30;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20N2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.09678 |
Area: | 622.829 |
Solvation: | -9.47393 |
Coulombic: | -58.1894 |
Bond Count [?]
All: | 35 |
Single: | 21 |
Double: | 14 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.437 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.31 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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