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Chemical ID: 7061357
Chemical ID:
7061357
Name [?]:
1-(2-dimethylaminoethyl)-5-(4-hexoxyphenyl)-3-hydroxy-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccncc3
InChi [?]:
InChI=1/C26H33N3O4/c1-4-5-6-7-18-33-21-10-8-19(9-11-21)23-22(24(30)20-12-14-27-15-13-20)25(31)26(32)29(23)17-16-28(2)3/h8-15,23,31H,4-7,16-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,24,2,3,4,5,10,12,9,13,29,33,30,32,21,20,6,11,28,8,15,14,26,16,17,31,22,19,27,25,18,7/E:(2,3)(8,9)(10,11)(12,13)(14,15)/rA:33cCCCCCCOCCCCCCCCCCONCCNCCOCOCCCNCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s22;s16;s15;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H33N3O4 |
All Atoms: | 66 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3901 |
Area: | 745.129 |
Solvation: | -6.23813 |
Coulombic: | -59.8763 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 451.558 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.2 |
LogP (Chemaxon): | 0.11 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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