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Chemical ID: 7060026
Chemical ID:
7060026
Name [?]:
1-benzyl-5-(3,4-dichlorophenyl)-3-hydroxy-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)CN2C(C(=C(C2=O)O)C(=O)c3ccncc3)c4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C23H16Cl2N2O3/c24-17-7-6-16(12-18(17)25)20-19(21(28)15-8-10-26-11-9-15)22(29)23(30)27(20)13-14-4-2-1-3-5-14/h1-12,20,29H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,24,25,18,22,19,21,28,7,4,17,23,26,27,10,9,15,11,12,30,29,20,8,16,14,13/E:(2,3)(4,5)(8,9)(10,11)/rA:30cCCCCCCCNCCCCOOCOCCCNCCCCCCCCClCl/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;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16Cl2N2O3 |
All Atoms: | 46 |
Heavy Atoms: | 30 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.3846 |
Area: | 602.632 |
Solvation: | -4.68121 |
Coulombic: | -49.1269 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.9 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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