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Chemical ID: 4408574

Chemical ID:

4408574

Name [?]:

ethyl 6-bromo-4-(2-morpholinoethylamino)quinoline-3-carboxylate

SMILES [?]:

CCOC(=O)c1cnc2ccc(cc2c1NCCN3CCOCC3)Br

InChi [?]:

InChI=1/C18H22BrN3O3/c1-2-25-18(23)15-12-21-16-4-3-13(19)11-14(16)17(15)20-5-6-22-7-9-24-10-8-22/h3-4,11-12H,2,5-10H2,1H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,2,11,10,17,18,20,24,21,23,13,7,12,14,6,9,15,4,25,16,8,19,5,22,3/E:(7,8)(9,10)/rA:25nCCOCOCCNCCCCCCCNCCNCCOCCBr/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;s15;s16;s17;s18;s19;s20;s21;s22;s19s23;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₂BrN₃O₃
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.159
Area:	573.446
Solvation:	-4.17712
Coulombic:	-48.7482

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	408.29
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.81
LogP (Chemaxon):	2.68

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value