Chemical ID: 3979648

c1cc(ccc1CC2(C3C(C(N2)c4cc(ccc4O)Br)C(=O)NC3=O)C(=O)O)O
Chemical ID:
3979648
Name [?]:
6-(5-bromo-2-hydroxy-phenyl)-8-[(4-hydroxyphenyl)methyl]-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
c1cc(ccc1CC2(C3C(C(N2)c4cc(ccc4O)Br)C(=O)NC3=O)C(=O)O)O
InChi [?]:
InChI=1/C20H17BrN2O6/c21-10-3-6-13(25)12(7-10)16-14-15(18(27)22-17(14)26)20(23-16,19(28)29)8-9-1-4-11(24)5-2-9/h1-7,14-16,23-25H,8H2,(H,28,29)(H,22,26,27)
InChi Info:
AuxInfo=1/1/N:1,5,16,2,4,17,14,7,6,15,3,13,18,10,9,11,21,24,26,8,20,23,12,29,19,22,25,27,28/E:(1,2)(4,5)(28,29)/rA:29cCCCCCCCCCCCNCCCCCCOBrCONCOCOOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s8s11;s11;s13;d14;s15;d16;d13s17;s18;s15;s10;d21;s21;s9s23;d24;s8;d26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17BrN2O6
All Atoms:29
Heavy Atoms:29
Chiral Atoms:4
ZAP Information [?]
Total:7.28155
Area:538.63
Solvation:-6.1842
Coulombic:-94.4027
Bond Count [?]
All:32
Single:23
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:461.263
H-Bond Donors:5
H-Bond Acceptors:8
XLogP:1.01
LogP (Chemaxon):-0.39

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Descriptor Annotations

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