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Chemical ID: 4804293
Chemical ID:
4804293
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4ccc(c(c4)OC)OC)C
InChi [?]:
InChI=1/C21H19NO5/c1-11-5-7-14-13(9-11)19(23)17-18(22(2)21(24)20(17)27-14)12-6-8-15(25-3)16(10-12)26-4/h5-10,18H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,26,24,3,18,4,19,7,22,2,17,6,5,20,21,10,16,8,11,13,15,9,14,25,23,12/rA:27cCCCCCCCCOCCOCONCCCCCCCOCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.38817 |
Area: | 553.141 |
Solvation: | -6.44036 |
Coulombic: | -48.3863 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 365.379 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.42 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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