Chemical ID: 4821115

CC(C)Cn1c2c(c(c(c1=O)C(=O)Nc3cccc(c3)Br)O)CCCC2
Chemical ID:
4821115
Name [?]:
N-(3-bromophenyl)-4-hydroxy-1-isobutyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
SMILES [?]:
CC(C)Cn1c2c(c(c(c1=O)C(=O)Nc3cccc(c3)Br)O)CCCC2
InChi [?]:
InChI=1/C20H23BrN2O3/c1-12(2)11-23-16-9-4-3-8-15(16)18(24)17(20(23)26)19(25)22-14-7-5-6-13(21)10-14/h5-7,10,12,24H,3-4,8-9,11H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,3,24,25,17,18,16,23,26,20,4,2,19,15,7,6,9,8,12,10,21,14,5,22,13,11/E:(1,2)/rA:26nCCCCNCCCCCOCONCCCCCCBrOCCCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;s5s9;d10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s8;s7;s23;s24;s6s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H23BrN2O3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.297
Area:565.297
Solvation:-2.83541
Coulombic:-54.0428
Bond Count [?]
All:28
Single:21
Double:7
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:419.312
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.9
LogP (Chemaxon):4.41

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Descriptor Annotations

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