Chemical ID: 3981680

CC(=O)c1ccc(cc1)N2C(=O)C3C(NC(C3C2=O)(CC(=O)O)C(=O)O)c4ccc(cc4)Br
Chemical ID:
3981680
Name [?]:
7-(4-acetylphenyl)-2-(4-bromophenyl)-4-(carboxymethyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CC(=O)c1ccc(cc1)N2C(=O)C3C(NC(C3C2=O)(CC(=O)O)C(=O)O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C23H19BrN2O7/c1-11(27)12-4-8-15(9-5-12)26-20(30)17-18(21(26)31)23(22(32)33,10-16(28)29)25-19(17)13-2-6-14(24)7-3-13/h2-9,17-19,25H,10H2,1H3,(H,28,29)(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,28,32,5,9,29,31,6,8,20,2,4,27,30,7,21,13,17,14,11,18,24,16,33,15,10,3,22,23,12,19,25,26/E:(2,3)(4,5)(6,7)(8,9)(28,29)(32,33)/rA:33cCCOCCCCCCNCOCCNCCCOCCOOCOOCCCCCCBr/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s13s16;s10s17;d18;s16;s20;d21;s21;s16;d24;s24;s14;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H19BrN2O7
All Atoms:33
Heavy Atoms:33
Chiral Atoms:4
ZAP Information [?]
Total:9.06623
Area:647.859
Solvation:-7.13024
Coulombic:-89.8372
Bond Count [?]
All:36
Single:25
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:515.31
H-Bond Donors:3
H-Bond Acceptors:9
XLogP:1.05
LogP (Chemaxon):-0.94

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