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Chemical ID: 3980422
Chemical ID:
3980422
Name [?]:
8-(4-hydroxy-3,5-dimethyl-phenyl)-6-(1-hydroxyethyl)-3-(3-nitrophenyl)-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid
SMILES [?]:
Cc1cc(cc(c1O)C)C2C3C(C(=O)N(C3=O)c4cccc(c4)N(=O)=O)C(N2)(C(C)O)C(=O)O
InChi [?]:
InChI=1/C23H23N3O8/c1-10-7-13(8-11(2)19(10)28)18-16-17(23(24-18,12(3)27)22(31)32)21(30)25(20(16)29)14-5-4-6-15(9-14)26(33)34/h4-9,12,16-18,24,27-28H,1-3H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,9,30,20,19,21,3,5,23,2,6,29,4,18,22,11,12,10,7,16,13,32,27,28,15,24,31,8,17,14,33,34,25,26/E:(1,2)(7,8)(10,11)(31,32)(33,34)/CRV:26.5/rA:34cCCCCCCCOCCCCCONCOCCCCCCNOOCNCCOCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;s12;d13;s13;s11s15;d16;s15;s18;d19;s20;d21;d18s22;s22;d24;d24;s12;s10s27;s27;s29;s29;s27;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23N3O8 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 5.15907 |
Area: | 653.027 |
Solvation: | -11.1666 |
Coulombic: | -101.985 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 469.444 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 11 |
XLogP: | 0.56 |
LogP (Chemaxon): | -0.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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