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Chemical ID: 6431811
Chemical ID:
6431811
Name [?]:
4-benzoyl-1-benzyl-3-hydroxy-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)CN2C(C(=C(C2=O)O)C(=O)c3ccccc3)c4ccncc4
InChi [?]:
InChI=1/C23H18N2O3/c26-21(18-9-5-2-6-10-18)19-20(17-11-13-24-14-12-17)25(23(28)22(19)27)15-16-7-3-1-4-8-16/h1-14,20,27H,15H2
InChi Info:
AuxInfo=1/0/N:1,20,2,6,19,21,3,5,18,22,24,28,25,27,7,4,23,17,10,9,15,11,12,26,8,16,14,13/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:28cCCCCCCCNCCCCOOCOCCCCCCCCCNCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s9;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18N2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.09834 |
Area: | 542.79 |
Solvation: | -4.47141 |
Coulombic: | -49.3439 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 370.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.66 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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