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Chemical ID: 6148450
Chemical ID:
6148450
Name [?]:
7-(3-methoxyphenyl)-3-phenyl-2-(2-thienyl)-4-oxa-3,7-diazabicyclo[3.3.0]octane-6,8-dione
SMILES [?]:
COc1cccc(c1)N2C(=O)C3C(N(OC3C2=O)c4ccccc4)c5cccs5
InChi [?]:
InChI=1/C22H18N2O4S/c1-27-16-10-5-9-15(13-16)23-21(25)18-19(17-11-6-12-29-17)24(28-20(18)22(23)26)14-7-3-2-4-8-14/h2-13,18-20H,1H3
InChi Info:
AuxInfo=1/0/N:1,22,21,23,5,27,20,24,6,4,26,28,8,19,7,3,25,12,13,16,10,17,9,14,11,18,2,15,29/E:(3,4)(7,8)/rA:29cCOCCCCCCNCOCCNOCCOCCCCCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;s12s15;s9s16;d17;s14;s19;d20;s21;d22;d19s23;s13;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N2O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.99448 |
Area: | 564.458 |
Solvation: | -6.11697 |
Coulombic: | -38.6217 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 406.455 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.26 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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