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Chemical ID: 4462527
Chemical ID:
4462527
Name [?]:
1-[3-(2-methoxy-4-methyl-phenoxy)propyl]azepane
SMILES [?]:
Cc1ccc(c(c1)OC)OCCCN2CCCCCC2
InChi [?]:
InChI=1/C17H27NO2/c1-15-8-9-16(17(14-15)19-2)20-13-7-12-18-10-5-3-4-6-11-18/h8-9,14H,3-7,10-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,17,18,16,19,12,3,4,15,20,13,11,7,2,5,6,14,8,10/E:(3,4)(5,6)(10,11)/rA:20nCCCCCCCOCOCCCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H27NO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.14543 |
Area: | 497.063 |
Solvation: | -4.28116 |
Coulombic: | -20.4989 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 277.402 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.45 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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