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Chemical ID: 4410438
Chemical ID:
4410438
Name [?]:
ethyl 6-bromo-4-(3-pyridylmethylamino)quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1cnc2ccc(cc2c1NCc3cccnc3)Br
InChi [?]:
InChI=1/C18H16BrN3O2/c1-2-24-18(23)15-11-21-16-6-5-13(19)8-14(16)17(15)22-10-12-4-3-7-20-9-12/h3-9,11H,2,10H2,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,20,19,11,10,21,13,23,17,7,18,12,14,6,9,15,4,24,22,8,16,5,3/rA:24nCCOCOCCNCCCCCCCNCCCCCNCBr/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16BrN3O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1163 |
Area: | 536.806 |
Solvation: | -3.30388 |
Coulombic: | -40.5312 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 386.243 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.81 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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