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Chemical ID: 4133545
Chemical ID:
4133545
Name [?]:
4-(3-fluoro-4-methyl-benzoyl)-3-hydroxy-5-phenyl-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1F)C(=O)C2=C(C(=O)N(C2c3ccccc3)Cc4cccnc4)O
InChi [?]:
InChI=1/C24H19FN2O3/c1-15-9-10-18(12-19(15)25)22(28)20-21(17-7-3-2-4-8-17)27(24(30)23(20)29)14-16-6-5-11-26-13-16/h2-13,21,29H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,26,25,18,22,3,4,27,6,29,23,2,24,17,5,7,11,16,9,12,13,8,28,15,10,30,14/E:(3,4)(7,8)/rA:30cCCCCCCCFCOCCCONCCCCCCCCCCCCNCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s15;s23;s24;d25;s26;d27;d24s28;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19FN2O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.88489 |
Area: | 604.32 |
Solvation: | -5.22311 |
Coulombic: | -52.2115 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.04 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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