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Chemical ID: 3981741
Chemical ID:
3981741
Name [?]:
7-benzyl-2-(5-bromo-2-hydroxy-phenyl)-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)c4cc(ccc4O)Br
InChi [?]:
InChI=1/C22H19BrN2O7/c23-12-6-7-14(26)13(8-12)18-16-17(22(24-18,21(31)32)9-15(27)28)20(30)25(19(16)29)10-11-4-2-1-3-5-11/h1-8,16-18,24,26H,9-10H2,(H,27,28)(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,28,29,26,18,7,4,27,25,30,19,11,15,12,9,16,22,14,32,13,8,31,20,21,10,17,23,24/E:(2,3)(4,5)(27,28)(31,32)/rA:32cCCCCCCCNCOCCNCCCOCCOOCOOCCCCCCOBr/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;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19BrN2O7 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.72905 |
Area: | 612.739 |
Solvation: | -6.58943 |
Coulombic: | -99.3939 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 503.3 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 9 |
XLogP: | 0.94 |
LogP (Chemaxon): | -0.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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