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Chemical ID: 6762777
Chemical ID:
6762777
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)CN2C(c3c(=O)c4ccccc4oc3C2=O)c5cccc(c5)O
InChi [?]:
InChI=1/C25H19NO5/c1-30-18-11-9-15(10-12-18)14-26-22(16-5-4-6-17(27)13-16)21-23(28)19-7-2-3-8-20(19)31-24(21)25(26)29/h2-13,22,27H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,18,27,26,28,16,19,5,7,4,8,30,9,6,25,29,3,15,20,12,11,13,22,23,10,31,14,24,2,21/E:(9,10)(11,12)/rA:31cCOCCCCCCCNCCCOCCCCCCOCCOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s10s22;d23;s11;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H19NO5 |
All Atoms: | 50 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.00511 |
Area: | 574.015 |
Solvation: | -5.34526 |
Coulombic: | -59.5592 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 413.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.64 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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