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Chemical ID: 5158588
Chemical ID:
5158588
Name [?]:
None
SMILES [?]:
COc1cc2c(cc1OC)-c3c(oc(=O)n3CC2)c4ccccc4
InChi [?]:
InChI=1/C19H17NO4/c1-22-15-10-13-8-9-20-17(14(13)11-16(15)23-2)18(24-19(20)21)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,22,21,23,20,24,18,17,4,7,19,5,6,3,8,11,12,14,16,15,2,9,13/E:(4,5)(6,7)/rA:24nCOCCCCCCOCCCOCONCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;d14;s11s14;s16;s5s17;s12;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17NO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.83022 |
Area: | 481.561 |
Solvation: | -5.2088 |
Coulombic: | -43.7618 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 323.343 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.4 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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