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Chemical ID: 6694275
Chemical ID:
6694275
Name [?]:
2-(8-methoxy-7,10-dioxabicyclo[4.4.0]deca-2,4,11-trien-8-yl)-4,5-dihydro-1H-imidazole
SMILES [?]:
COC1(COc2ccccc2O1)C3=NCCN3
InChi [?]:
InChI=1/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,8,9,7,10,15,16,4,6,11,13,3,14,17,2,5,12/E:(6,7)(13,14)/rA:17cCOCCOCCCCCCOCNCCN/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s3s11;s3;d13;s14;s15;s13s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N2O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.84255 |
Area: | 388.028 |
Solvation: | -3.85816 |
Coulombic: | -45.9662 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 234.251 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.81 |
LogP (Chemaxon): | 1.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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