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Chemical ID: 3977801
Chemical ID:
3977801
Name [?]:
7-(2-methylsulfonylethyl)-6,8-dioxo-2-(4-phenylphenyl)-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CS(=O)(=O)CCN1C(=O)C2C(NC(C2C1=O)C(=O)O)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C22H22N2O6S/c1-31(29,30)12-11-24-20(25)16-17(21(24)26)19(22(27)28)23-18(16)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,16-19,23H,11-12H2,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,29,28,30,27,31,22,24,21,25,6,5,26,23,20,10,14,11,13,8,15,17,12,7,9,16,18,19,3,4,2/E:(3,4)(5,6)(7,8)(9,10)(27,28)(29,30)/CRV:31.6/rA:31cCSOOCCNCOCCNCCCOCOOCCCCCCCCCCCC/rB:s1;d2;d2;s2;s5;s6;s7;d8;s8;s10;s11;s12;s10s13;s7s14;d15;s13;d17;s17;s11;s20;d21;s22;d23;d20s24;s23;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O6S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.32712 |
Area: | 651.739 |
Solvation: | -6.96635 |
Coulombic: | -59.7877 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.486 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.37 |
LogP (Chemaxon): | -1.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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