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Chemical ID: 7061354
Chemical ID:
7061354
Name [?]:
1-(3-dimethylaminopropyl)-5-(4-hexoxyphenyl)-3-hydroxy-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccncc3
InChi [?]:
InChI=1/C27H35N3O4/c1-4-5-6-7-19-34-22-11-9-20(10-12-22)24-23(25(31)21-13-15-28-16-14-21)26(32)27(33)30(24)18-8-17-29(2)3/h9-16,24,32H,4-8,17-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,25,2,3,4,5,21,10,12,9,13,30,34,31,33,22,20,6,11,29,8,15,14,27,16,17,32,23,19,28,26,18,7/E:(2,3)(9,10)(11,12)(13,14)(15,16)/rA:34cCCCCCCOCCCCCCCCCCONCCCNCCOCOCCCNCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s23;s23;s16;s15;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H35N3O4 |
All Atoms: | 69 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1239 |
Area: | 774.549 |
Solvation: | -6.23983 |
Coulombic: | -59.8334 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 465.585 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.56 |
LogP (Chemaxon): | -0.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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