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Chemical ID: 6130061
Chemical ID:
6130061
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yloxy)-N-methyl-butan-1-amine
SMILES [?]:
CNCCCCOc1cccc2c1OCCO2
InChi [?]:
InChI=1/C13H19NO3/c1-14-7-2-3-8-15-11-5-4-6-12-13(11)17-10-9-16-12/h4-6,14H,2-3,7-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,10,9,11,3,6,16,15,8,12,13,2,7,17,14/rA:17nCNCCCCOCCCCCCOCCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.57292 |
Area: | 441.356 |
Solvation: | -4.46098 |
Coulombic: | -32.8101 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 237.295 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.89 |
LogP (Chemaxon): | 1.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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