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Chemical ID: 4157594
Chemical ID:
4157594
Name [?]:
ethyl 7,8-dichloro-4-(4-ethylpiperazin-1-yl)-quinoline-3-carboxylate
SMILES [?]:
CCN1CCN(CC1)c2c3ccc(c(c3ncc2C(=O)OCC)Cl)Cl
InChi [?]:
InChI=1/C18H21Cl2N3O2/c1-3-22-7-9-23(10-8-22)17-12-5-6-14(19)15(20)16(12)21-11-13(17)18(24)25-4-2/h5-6,11H,3-4,7-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,22,11,12,4,8,5,7,17,10,18,13,14,15,9,19,25,24,16,3,6,20,21/E:(7,8)(9,10)/rA:25nCCNCCNCCCCCCCCCNCCCOOCCClCl/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;s10;d11;s12;d13;d10s14;s15;d16;d9s17;s18;d19;s19;s21;s22;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21Cl2N3O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3417 |
Area: | 565.854 |
Solvation: | -2.8047 |
Coulombic: | -36.4887 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.284 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.0 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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