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Chemical ID: 6454947
Chemical ID:
6454947
Name [?]:
None
SMILES [?]:
CCOc1ccc2c(c1)OC3(CC2C(=C(C)O)C(=O)N3)C
InChi [?]:
InChI=1/C16H19NO4/c1-4-20-10-5-6-11-12-8-16(3,21-13(11)7-10)17-15(19)14(12)9(2)18/h5-7,12,18H,4,8H2,1-3H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,16,21,2,5,6,9,12,15,4,7,13,8,14,18,11,20,17,19,3,10/rA:21cCCOCCCCCCOCCCCCCOCONC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;s7s12;s13;w14;s15;s15;s14;d18;s11s18;s11;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19NO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.95555 |
Area: | 456.901 |
Solvation: | -5.46697 |
Coulombic: | -49.7538 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 289.326 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.15 |
LogP (Chemaxon): | 0.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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