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Chemical ID: 6424159
Chemical ID:
6424159
Name [?]:
None
SMILES [?]:
COc1cc2c(cc1OC)C3=C(c4cc5c(cc4CC3)OCO5)NC2
InChi [?]:
InChI=1/C20H19NO4/c1-22-16-6-12-9-21-20-13(14(12)7-17(16)23-2)4-3-11-5-18-19(8-15(11)20)25-10-24-18/h5-8,21H,3-4,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,19,20,17,4,7,14,25,22,18,5,11,6,13,3,8,16,15,12,24,2,9,21,23/rA:25nCOCCCCCCOCCCCCCCCCCCOCONC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;d14;s15;d16;d13s17;s18;s11s19;s16;s21;s15s22;s12;s5s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.52477 |
Area: | 509.867 |
Solvation: | -6.22192 |
Coulombic: | -41.5741 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 337.369 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.24 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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