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Chemical ID: 6424065
Chemical ID:
6424065
Name [?]:
None
SMILES [?]:
COc1cnc2c3c1c(c(c(c3-c4ccccc4C2=O)OC)OC)OC
InChi [?]:
InChI=1/C20H17NO5/c1-23-12-9-21-16-15-13(10-7-5-6-8-11(10)17(16)22)18(24-2)20(26-4)19(25-3)14(12)15/h5-9H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,26,24,15,16,14,17,4,13,18,3,12,8,7,6,19,11,9,10,5,20,2,21,25,23/rA:26nCOCCNCCCCCCCCCCCCCCOOCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s7d11;s12;s13;d14;s15;d16;d13s17;s6s18;d19;s11;s21;s10;s23;s9;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17NO5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.37124 |
Area: | 497.727 |
Solvation: | -6.07192 |
Coulombic: | -43.8891 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 351.353 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.85 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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