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Chemical ID: 4818970
Chemical ID:
4818970
Name [?]:
4-benzoyl-3-hydroxy-1-(3-hydroxypropyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCO)O
InChi [?]:
InChI=1/C20H18N2O6/c23-12-4-11-21-17(13-7-9-15(10-8-13)22(27)28)16(19(25)20(21)26)18(24)14-5-2-1-3-6-14/h1-3,5-10,17,23,25H,4,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,25,3,5,16,20,17,19,24,26,15,4,18,9,14,7,10,11,13,21,27,8,28,12,22,23/E:(2,3)(5,6)(7,8)(9,10)(27,28)/CRV:22.5/rA:28cCCCCCCCOCCCONCCCCCCCN+OO-CCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;d9;s10;d11;s11;s9s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s13;s24;s25;s26;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.42686 |
Area: | 604.406 |
Solvation: | -10.6833 |
Coulombic: | -71.548 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 382.367 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.62 |
LogP (Chemaxon): | 1.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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