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Chemical ID: 5175153
Chemical ID:
5175153
Name [?]:
1-(2-dimethylaminoethyl)-3-hydroxy-4-(3-propoxybenzoyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCN(C)C)O
InChi [?]:
InChI=1/C23H27N3O4/c1-4-14-30-18-7-5-6-17(15-18)21(27)19-20(16-8-10-24-11-9-16)26(13-12-25(2)3)23(29)22(19)28/h5-11,15,20,28H,4,12-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,29,2,7,8,6,20,24,21,23,26,25,3,10,19,9,5,13,18,11,14,15,22,27,17,12,30,16,4/E:(2,3)(8,9)(10,11)/rA:30cCCCOCCCCCCCOCCCONCCCCNCCCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;s27;s27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4165 |
Area: | 662.672 |
Solvation: | -6.15036 |
Coulombic: | -58.9888 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 409.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.5 |
LogP (Chemaxon): | -1.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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