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Chemical ID: 4560869
Chemical ID:
4560869
Name [?]:
None
SMILES [?]:
CN1CCc2cc3c(c(c2C1c4ccc(cc4O)O)OC)OCO3
InChi [?]:
InChI=1/C18H19NO5/c1-19-6-5-10-7-14-17(24-9-23-14)18(22-2)15(10)16(19)12-4-3-11(20)8-13(12)21/h3-4,7-8,16,20-21H,5-6,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,14,13,4,3,6,16,23,5,15,12,17,7,10,11,8,9,2,19,18,20,24,22/rA:24cCNCCCCCCCCCCCCCCCOOOCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;d13;s14;d15;d12s16;s17;s15;s9;s20;s8;s22;s7s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19NO5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.10159 |
Area: | 469.421 |
Solvation: | -5.63393 |
Coulombic: | -60.9116 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 329.347 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.05 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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