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Chemical ID: 4598090
Chemical ID:
4598090
Name [?]:
ethyl 9-amino-3-methyl-5-oxo-7-(3-pyridyl)-4,10-dioxabicyclo[4.4.0]deca-2,8,11-triene-8-carboxylate
SMILES [?]:
CCOC(=O)C1=C(Oc2cc(oc(=O)c2C1c3cccnc3)C)N
InChi [?]:
InChI=1/C17H16N2O5/c1-3-22-16(20)14-12(10-5-4-6-19-8-10)13-11(24-15(14)18)7-9(2)23-17(13)21/h4-8,12H,3,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,19,18,20,10,22,11,17,9,16,15,6,7,4,13,24,21,5,14,3,12,8/rA:24cCCOCOCCOCCCOCOCCCCCCNCCN/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;d10;s11;s12;d13;d9s13;s6s15;s16;s17;d18;s19;d20;d17s21;s11;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.93796 |
Area: | 489.177 |
Solvation: | -4.29146 |
Coulombic: | -63.4744 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 328.319 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.55 |
LogP (Chemaxon): | 0.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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