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Chemical ID: 5175089
Chemical ID:
5175089
Name [?]:
1-(3-dimethylaminopropyl)-4-(3-ethoxybenzoyl)-3-hydroxy-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCCN(C)C)O
InChi [?]:
InChI=1/C23H27N3O4/c1-4-30-18-8-5-7-17(15-18)21(27)19-20(16-9-11-24-12-10-16)26(23(29)22(19)28)14-6-13-25(2)3/h5,7-12,15,20,28H,4,6,13-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,29,2,6,25,7,5,19,23,20,22,26,24,9,18,8,4,12,17,10,13,14,21,27,16,11,30,15,3/E:(2,3)(9,10)(11,12)/rA:30cCCOCCCCCCCOCCCONCCCCNCCCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s16;s24;s25;s26;s27;s27;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2218 |
Area: | 663.742 |
Solvation: | -6.37172 |
Coulombic: | -58.2956 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 409.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.5 |
LogP (Chemaxon): | -1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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