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Chemical ID: 4360427
Chemical ID:
4360427
Name [?]:
ethyl 4-benzylamino-8-chloro-quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1cnc2c(c1NCc3ccccc3)cccc2Cl
InChi [?]:
InChI=1/C19H17ClN2O2/c1-2-24-19(23)15-12-22-18-14(9-6-10-16(18)20)17(15)21-11-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,21,15,19,20,22,13,7,14,10,6,23,11,9,4,24,12,8,5,3/E:(4,5)(7,8)/rA:24nCCOCOCCNCCCNCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d6s10;s11;s12;s13;s14;d15;s16;d17;d14s18;d10;s20;d21;d9s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17ClN2O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7397 |
Area: | 542.973 |
Solvation: | -2.83466 |
Coulombic: | -38.3359 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 340.803 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.89 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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