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Chemical ID: 3938369
Chemical ID:
3938369
Name [?]:
methyl 7-ethyl-2-(4-hydroxyphenyl)-4-[(4-hydroxyphenyl)methyl]-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylate
SMILES [?]:
CCN1C(=O)C2C(NC(C2C1=O)(Cc3ccc(cc3)O)C(=O)OC)c4ccc(cc4)O
InChi [?]:
InChI=1/C23H24N2O6/c1-3-25-20(28)17-18(21(25)29)23(22(30)31-2,12-13-4-8-15(26)9-5-13)24-19(17)14-6-10-16(27)11-7-14/h4-11,17-19,24,26-27H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,15,19,26,30,16,18,27,29,13,14,25,17,28,6,10,7,4,11,21,9,8,3,20,31,5,12,22,23/E:(4,5)(6,7)(8,9)(10,11)/rA:31cCCNCOCCNCCCOCCCCCCCOCOOCCCCCCCO/rB:s1;s2;s3;d4;s4;s6;s7;s8;s6s9;s3s10;d11;s9;s13;s14;d15;s16;d17;d14s18;s17;s9;d21;s21;s23;s7;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N2O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.08648 |
Area: | 604.907 |
Solvation: | -6.03619 |
Coulombic: | -83.5295 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 424.447 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 1.1 |
LogP (Chemaxon): | 1.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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