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Chemical ID: 4555062
Chemical ID:
4555062
Name [?]:
1-(7,10-dioxabicyclo[4.4.0]deca-2,4,11-trien-8-yl)-N-(oxiran-2-ylmethyl)ethanamine
SMILES [?]:
CC(C1COc2ccccc2O1)NCC3CO3
InChi [?]:
InChI=1/C13H17NO3/c1-9(14-6-10-7-15-10)13-8-16-11-4-2-3-5-12(11)17-13/h2-5,9-10,13-14H,6-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,8,9,7,10,14,16,4,2,15,6,11,3,13,17,5,12/rA:17cCCCCOCCCCCCONCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s3s11;s2;s13;s14;s15;s15s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 5.86498 |
Area: | 424.473 |
Solvation: | -4.74684 |
Coulombic: | -33.8912 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 235.279 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.39 |
LogP (Chemaxon): | 1.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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