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Chemical ID: 3981682
Chemical ID:
3981682
Name [?]:
2-(4-bromophenyl)-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)c4ccc(cc4)Br
InChi [?]:
InChI=1/C22H19BrN2O6/c1-11-4-2-3-5-14(11)25-19(28)16-17(20(25)29)22(21(30)31,10-15(26)27)24-18(16)12-6-8-13(23)9-7-12/h2-9,16-18,24H,10H2,1H3,(H,26,27)(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,26,30,27,29,18,2,25,28,7,19,11,15,12,9,16,22,14,31,13,8,20,21,10,17,23,24/E:(6,7)(8,9)(26,27)(30,31)/rA:31cCCCCCCCNCOCCNCCCOCCOOCOOCCCCCCBr/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;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19BrN2O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.92398 |
Area: | 593.516 |
Solvation: | -5.91392 |
Coulombic: | -83.3713 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 487.3 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 1.43 |
LogP (Chemaxon): | 0.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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