Chemical ID: 3981681

c1ccc(cc1)CN2C(=O)C3C(NC(C3C2=O)(CC(=O)O)C(=O)O)c4ccc(cc4)Br
Chemical ID:
3981681
Name [?]:
7-benzyl-2-(4-bromophenyl)-4-(carboxymethyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)CN2C(=O)C3C(NC(C3C2=O)(CC(=O)O)C(=O)O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C22H19BrN2O6/c23-14-8-6-13(7-9-14)18-16-17(22(24-18,21(30)31)10-15(26)27)20(29)25(19(16)28)11-12-4-2-1-3-5-12/h1-9,16-18,24H,10-11H2,(H,26,27)(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,26,30,27,29,18,7,4,25,28,19,11,15,12,9,16,22,14,31,13,8,20,21,10,17,23,24/E:(2,3)(4,5)(6,7)(8,9)(26,27)(30,31)/rA:31cCCCCCCCNCOCCNCCCOCCOOCOOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;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:9.64419
Area:611.198
Solvation:-5.63577
Coulombic:-84.921
Bond Count [?]
All:34
Single:24
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:487.3
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:1.35
LogP (Chemaxon):-0.14

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Descriptor Annotations

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