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Chemical ID: 3981680
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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