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Chemical ID: 6645111
Chemical ID:
6645111
Name [?]:
[4-(2-hydroxy-3-isopropylamino-propoxy)-2,3,6-trimethyl-phenyl] acetate
SMILES [?]:
Cc1cc(c(c(c1OC(=O)C)C)C)OCC(CNC(C)C)O
InChi [?]:
InChI=1/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3
InChi Info:
AuxInfo=1/0/N:20,21,1,13,12,11,3,17,15,19,2,5,6,9,16,4,7,18,10,22,14,8/E:(1,2)/rA:22cCCCCCCCOCOCCCOCCCNCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s6;s5;s4;s14;s15;s16;s17;s18;s19;s19;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H27NO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.35867 |
Area: | 548.126 |
Solvation: | -5.34449 |
Coulombic: | -48.9053 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 309.401 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.22 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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