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Chemical ID: 4931681
Chemical ID:
4931681
Name [?]:
None
SMILES [?]:
Cc1cc(ncn1)C23C(C4C(O2)COC(O4)(C)C)OC(O3)(C)C
InChi [?]:
InChI=1/C16H22N2O5/c1-9-6-11(18-8-17-9)16-13(22-15(4,5)23-16)12-10(20-16)7-19-14(2,3)21-12/h6,8,10,12-13H,7H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,17,18,22,23,3,13,6,2,11,4,10,9,15,20,8,7,5,14,12,16,19,21/E:(2,3)(4,5)/rA:23cCCCCNCNCCCCOCOCOCCOCOCC/rB:s1;s2;d3;s4;d5;d2s6;s4;s8;s9;s10;s8s11;s11;s13;s14;s10s15;s15;s15;s9;s19;s8s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N2O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.07937 |
Area: | 492.247 |
Solvation: | -4.2268 |
Coulombic: | -57.4457 |
Bond Count [?]
All: | 26 |
Single: | 23 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 322.356 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.52 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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