Chemical ID: 7412346

c1ccc(c(c1)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)Br)CCCO)O
Chemical ID:
7412346
Name [?]:
2-(3-bromophenyl)-8-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
c1ccc(c(c1)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)Br)CCCO)O
InChi [?]:
InChI=1/C20H18BrN3O3/c21-13-6-3-5-12(11-13)19-16-17(14-7-1-2-8-15(14)26)22-23-18(16)20(27)24(19)9-4-10-25/h1-3,5-8,11,19,25-26H,4,9-10H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,18,24,17,19,6,3,23,25,21,16,20,5,4,8,7,9,15,12,22,11,10,14,26,27,13/rA:27cCCCCCCCCCNNCONCCCCCCCBrCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d7s10;s9;d12;s12;s8s14;s15;s16;d17;s18;d19;d16s20;s20;s14;s23;s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18BrN3O3
All Atoms:45
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:9.13308
Area:566.332
Solvation:-5.02521
Coulombic:-61.1362
Bond Count [?]
All:30
Single:21
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:428.279
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.43
LogP (Chemaxon):3.06

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