Chemical ID: 4410438

CCOC(=O)c1cnc2ccc(cc2c1NCc3cccnc3)Br
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

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