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Chemical ID: 4853245
Chemical ID:
4853245
Name [?]:
1-(2-dimethylaminoethyl)-3-hydroxy-5-(3-nitrophenyl)-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCN(C)C)O
InChi [?]:
InChI=1/C24H27N3O6/c1-4-14-33-19-10-8-16(9-11-19)22(28)20-21(17-6-5-7-18(15-17)27(31)32)26(13-12-25(2)3)24(30)23(20)29/h5-11,15,21,29H,4,12-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,32,2,21,20,22,7,9,6,10,29,28,3,24,8,19,23,5,13,18,11,14,15,30,17,25,12,33,16,26,27,4/E:(2,3)(8,9)(10,11)(31,32)/CRV:27.5/rA:33cCCCOCCCCCCCOCCCONCCCCCCCN+OO-CCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;d25;s25;s17;s28;s29;s30;s30;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27N3O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.1919 |
Area: | 715.08 |
Solvation: | -10.6851 |
Coulombic: | -67.1781 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 453.488 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.52 |
LogP (Chemaxon): | 0.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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