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Chemical ID: 6506203
Chemical ID:
6506203
Name [?]:
1-(2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-8-yl)-3-(1-oxa-4-azoniacyclohex-4-yl)propan-1-one
SMILES [?]:
c1cc2c(cc1C(=O)CC[NH+]3CCOCC3)OCCO2
InChi [?]:
InChI=1/C15H19NO4/c17-13(3-4-16-5-7-18-8-6-16)12-1-2-14-15(11-12)20-10-9-19-14/h1-2,11H,3-10H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,9,10,12,16,13,15,19,18,5,6,7,3,4,11,8,14,20,17/E:(5,6)(7,8)/rA:20nCCCCCCCOCCN+CCOCCOCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s13;s14;s11s15;s4;s17;s18;s3s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20NO4+ |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -25.8822 |
Area: | 469.373 |
Solvation: | -37.6165 |
Coulombic: | 3.27599 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 278.324 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.77 |
LogP (Chemaxon): | 0.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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