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Chemical ID: 6560689
Chemical ID:
6560689
Name [?]:
ethyl 4-[[2-(2-chlorophenyl)-4-quinolyl]carbonylamino]butanoate
SMILES [?]:
CCOC(=O)CCCNC(=O)c1cc(nc2c1cccc2)c3ccccc3Cl
InChi [?]:
InChI=1/C22H21ClN2O3/c1-2-28-21(26)12-7-13-24-22(27)17-14-20(16-9-3-5-10-18(16)23)25-19-11-6-4-8-15(17)19/h3-6,8-11,14H,2,7,12-13H2,1H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,2,24,19,25,20,7,18,23,26,21,6,8,13,17,22,12,27,16,14,4,10,28,9,15,5,11,3/rA:28nCCOCOCCCNCOCCCNCCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d18;s19;s16d20;s14;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21ClN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2222 |
Area: | 632.538 |
Solvation: | -3.59127 |
Coulombic: | -47.0128 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.867 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.82 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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