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Chemical ID: 4697522
Chemical ID:
4697522
Name [?]:
None
SMILES [?]:
Cn1c(=O)c2c(n(c1=O)C)OCC3C2c4ccccc4OC3
InChi [?]:
InChI=1/C16H16N2O4/c1-17-14(19)13-12-9(8-22-15(13)18(2)16(17)20)7-21-11-6-4-3-5-10(11)12/h3-6,9,12H,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,17,18,16,19,22,12,13,15,20,14,5,3,6,8,2,7,4,9,21,11/rA:22cCNCOCCNCOCOCCCCCCCCCOC/rB:s1;s2;d3;s3;d5;s6;s2s7;d8;s7;s6;s11;s12;s5s13;s14;s15;d16;s17;d18;d15s19;s20;s13s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N2O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.28612 |
Area: | 437.971 |
Solvation: | -3.66316 |
Coulombic: | -50.2275 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 300.309 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.01 |
LogP (Chemaxon): | 1.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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