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Chemical ID: 5012093
Chemical ID:
5012093
Name [?]:
2-(2,4-dimethoxyphenyl)azepane
SMILES [?]:
COc1ccc(c(c1)OC)C2CCCCCN2
InChi [?]:
InChI=1/C14H21NO2/c1-16-11-7-8-12(14(10-11)17-2)13-6-4-3-5-9-15-13/h7-8,10,13,15H,3-6,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,14,13,15,12,4,5,16,8,3,6,11,7,17,2,9/rA:17cCOCCCCCCOCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;s12;s13;s14;s15;s11s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H21NO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.44043 |
Area: | 414.728 |
Solvation: | -2.92777 |
Coulombic: | -24.5905 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 235.322 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.69 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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