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Chemical ID: 4288526
Chemical ID:
4288526
Name [?]:
2-(azepan-1-ylmethyl)-6-ethoxy-phenol
SMILES [?]:
CCOc1cccc(c1O)CN2CCCCCC2
InChi [?]:
InChI=1/C15H23NO2/c1-2-18-14-9-7-8-13(15(14)17)12-16-10-5-3-4-6-11-16/h7-9,17H,2-6,10-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,16,14,17,6,7,5,13,18,11,8,4,9,12,10,3/E:(3,4)(5,6)(10,11)/rA:18nCCOCCCCCCOCNCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s8;s11;s12;s13;s14;s15;s16;s12s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H23NO2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.20932 |
Area: | 443.106 |
Solvation: | -3.86833 |
Coulombic: | -29.1238 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 249.349 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.93 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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