Chemical ID: 3981742

Cc1ccccc1N2C(=O)C3C(NC(C3C2=O)(CC(=O)O)C(=O)O)c4cc(ccc4O)Br
Chemical ID:
3981742
Name [?]:
2-(5-bromo-2-hydroxy-phenyl)-4-(carboxymethyl)-7-(o-tolyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
Cc1ccccc1N2C(=O)C3C(NC(C3C2=O)(CC(=O)O)C(=O)O)c4cc(ccc4O)Br
InChi [?]:
InChI=1/C22H19BrN2O7/c1-10-4-2-3-5-13(10)25-19(29)16-17(20(25)30)22(21(31)32,9-15(27)28)24-18(16)12-8-11(23)6-7-14(12)26/h2-8,16-18,24,26H,9H2,1H3,(H,27,28)(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,28,29,26,18,2,27,25,7,30,19,11,15,12,9,16,22,14,32,13,8,31,20,21,10,17,23,24/E:(27,28)(31,32)/rA:32cCCCCCCCNCOCCNCCCOCCOOCOOCCCCCCOBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s11s14;s8s15;d16;s14;s18;d19;s19;s14;d22;s22;s12;s25;d26;s27;d28;d25s29;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19BrN2O7
All Atoms:32
Heavy Atoms:32
Chiral Atoms:4
ZAP Information [?]
Total:7.81229
Area:591.185
Solvation:-6.96734
Coulombic:-97.7738
Bond Count [?]
All:35
Single:25
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:503.3
H-Bond Donors:4
H-Bond Acceptors:9
XLogP:1.02
LogP (Chemaxon):-0.05

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