Chemical ID: 3981682

Cc1ccccc1N2C(=O)C3C(NC(C3C2=O)(CC(=O)O)C(=O)O)c4ccc(cc4)Br
Chemical ID:
3981682
Name [?]:
2-(4-bromophenyl)-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)c4ccc(cc4)Br
InChi [?]:
InChI=1/C22H19BrN2O6/c1-11-4-2-3-5-14(11)25-19(28)16-17(20(25)29)22(21(30)31,10-15(26)27)24-18(16)12-6-8-13(23)9-7-12/h2-9,16-18,24H,10H2,1H3,(H,26,27)(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,26,30,27,29,18,2,25,28,7,19,11,15,12,9,16,22,14,31,13,8,20,21,10,17,23,24/E:(6,7)(8,9)(26,27)(30,31)/rA:31cCCCCCCCNCOCCNCCCOCCOOCOOCCCCCCBr/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;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19BrN2O6
All Atoms:31
Heavy Atoms:31
Chiral Atoms:4
ZAP Information [?]
Total:8.92398
Area:593.516
Solvation:-5.91392
Coulombic:-83.3713
Bond Count [?]
All:34
Single:24
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:487.3
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:1.43
LogP (Chemaxon):0.24

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Descriptor Annotations

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