Chemical ID: 5268180

CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccncc2)c3ccc(cc3)Br
Chemical ID:
5268180
Name [?]:
5-(4-bromophenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccncc2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C21H22BrN3O3/c1-24(2)12-3-13-25-18(14-4-6-16(22)7-5-14)17(20(27)21(25)28)19(26)15-8-10-23-11-9-15/h4-11,18,27H,3,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,5,23,27,24,26,17,21,18,20,4,6,22,16,25,9,8,14,10,11,28,19,2,7,15,13,12/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:28cCNCCCCNCCCCOOCOCCCNCCCCCCCCBr/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s8;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22BrN3O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:10.1036
Area:600.664
Solvation:-4.91295
Coulombic:-51.8418
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:444.322
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.96
LogP (Chemaxon):-1.18

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Descriptor Annotations

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