Chemical ID: 3977801

CS(=O)(=O)CCN1C(=O)C2C(NC(C2C1=O)C(=O)O)c3ccc(cc3)c4ccccc4
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue