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Chemical ID: 7091142
Chemical ID:
7091142
Name [?]:
5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILES [?]:
COc1ccc(cc1)CN2CC3CC2CN3
InChi [?]:
InChI=1/C13H18N2O/c1-16-13-4-2-10(3-5-13)8-15-9-11-6-12(15)7-14-11/h2-5,11-12,14H,6-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,4,8,13,15,9,11,6,12,14,3,16,10,2/E:(2,3)(4,5)/rA:16cCOCCCCCCCNCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s10s13;s14;s12s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N2O |
All Atoms: | 34 |
Heavy Atoms: | 16 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 6.76396 |
Area: | 393.471 |
Solvation: | -3.07282 |
Coulombic: | -20.7904 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 218.295 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.31 |
LogP (Chemaxon): | 1.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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