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Chemical ID: 3980171
Chemical ID:
3980171
Name [?]:
7-(4-ethylphenyl)-4-(hydroxymethyl)-2-(2-hydroxyphenyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCc1ccc(cc1)N2C(=O)C3C(NC(C3C2=O)(CO)C(=O)O)c4ccccc4O
InChi [?]:
InChI=1/C22H22N2O6/c1-2-12-7-9-13(10-8-12)24-19(27)16-17(20(24)28)22(11-25,21(29)30)23-18(16)14-5-3-4-6-15(14)26/h3-10,16-18,23,25-26H,2,11H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,26,27,25,28,4,8,5,7,19,3,6,24,29,12,16,13,10,17,21,15,14,9,20,30,11,18,22,23/E:(7,8)(9,10)(29,30)/rA:30cCCCCCCCCNCOCCNCCCOCOCOOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s12s15;s9s16;d17;s15;s19;s15;d21;s21;s13;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.43162 |
Area: | 579.489 |
Solvation: | -7.05561 |
Coulombic: | -90.268 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.42 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 0.65 |
LogP (Chemaxon): | -0.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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