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Chemical ID: 3981672
Chemical ID:
3981672
Name [?]:
2-(5-bromo-2-methoxy-phenyl)-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)c4cc(ccc4OC)Br
InChi [?]:
InChI=1/C23H21BrN2O7/c1-11-5-3-4-6-14(11)26-20(29)17-18(21(26)30)23(22(31)32,10-16(27)28)25-19(17)13-9-12(24)7-8-15(13)33-2/h3-9,17-19,25H,10H2,1-2H3,(H,27,28)(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,32,4,5,3,6,28,29,26,18,2,27,25,7,30,19,11,15,12,9,16,22,14,33,13,8,20,21,10,17,23,24,31/E:(27,28)(31,32)/rA:33cCCCCCCCNCOCCNCCCOCCOOCOOCCCCCCOCBr/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;s30;s31;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21BrN2O7 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.22993 |
Area: | 607.347 |
Solvation: | -6.95375 |
Coulombic: | -89.3718 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 517.326 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 1.35 |
LogP (Chemaxon): | -0.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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