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Chemical ID: 4388435
Chemical ID:
4388435
Name [?]:
3-hydroxy-4-(4-methylbenzoyl)-1-(2-morpholinoethyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN4CCOCC4)O
InChi [?]:
InChI=1/C24H25N3O6/c1-16-2-4-18(5-3-16)22(28)20-21(17-6-8-19(9-7-17)27(31)32)26(24(30)23(20)29)11-10-25-12-14-33-15-13-25/h2-9,21,29H,10-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,17,21,18,20,26,25,28,32,29,31,2,16,5,19,10,15,8,11,12,27,14,22,9,33,13,23,24,30/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(31,32)/CRV:27.5/rA:33cCCCCCCCCOCCCONCCCCCCCN+OO-CCNCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s14;s25;s26;s27;s28;s29;s30;s27s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25N3O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.12827 |
Area: | 689.665 |
Solvation: | -11.1133 |
Coulombic: | -67.8732 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 451.472 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.86 |
LogP (Chemaxon): | 0.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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