Chemical ID: 6506203

c1cc2c(cc1C(=O)CC[NH+]3CCOCC3)OCCO2
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

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Descriptor Annotations

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