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Chemical ID: 4840103
Chemical ID:
4840103
Name [?]:
2-(3-methoxyphenyl)-7-(m-tolyl)-3-phenyl-4-oxa-3,7-diazabicyclo[3.3.0]octane-6,8-dione
SMILES [?]:
Cc1cccc(c1)N2C(=O)C3C(N(OC3C2=O)c4ccccc4)c5cccc(c5)OC
InChi [?]:
InChI=1/C25H22N2O4/c1-16-8-6-12-19(14-16)26-24(28)21-22(17-9-7-13-20(15-17)30-2)27(31-23(21)25(26)29)18-10-4-3-5-11-18/h3-15,21-23H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,21,20,22,4,26,3,25,19,23,5,27,7,29,2,24,18,6,28,11,12,15,9,16,8,13,10,17,30,14/E:(4,5)(10,11)/rA:31cCCCCCCCNCOCCNOCCOCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s11s14;s8s15;d16;s13;s18;d19;s20;d21;d18s22;s12;s24;d25;s26;d27;d24s28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.49374 |
Area: | 587.727 |
Solvation: | -6.19944 |
Coulombic: | -39.1008 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 414.453 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.63 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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