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Chemical ID: 4562995
Chemical ID:
4562995
Name [?]:
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide
SMILES [?]:
COc1ccc(cc1OC)CCNC(=O)c2c(c3ccccc3[nH]c2=O)O
InChi [?]:
InChI=1/C20H20N2O5/c1-26-15-8-7-12(11-16(15)27-2)9-10-21-19(24)17-18(23)13-5-3-4-6-14(13)22-20(17)25/h3-8,11H,9-10H2,1-2H3,(H,21,24)(H2,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,10,20,21,19,22,5,4,11,12,7,6,18,23,3,8,16,17,14,25,13,24,27,15,26,2,9/rA:27nCOCCCCCCOCCCNCOCCCCCCCCNCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;d16;s17;s18;d19;s20;d21;d18s22;s23;s16s24;d25;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.02431 |
Area: | 594.486 |
Solvation: | -6.83783 |
Coulombic: | -72.393 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.383 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.34 |
LogP (Chemaxon): | 2.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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