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Chemical ID: 6779721
Chemical ID:
6779721
Name [?]:
N-(2,2-dimethoxyethyl)-7-oxa-10-aza-2-azoniabicyclo[4.4.0]deca-1,3,5,9-tetraen-9-amine
SMILES [?]:
COC(CNC1=Nc2c(ccc[nH+]2)OC1)OC
InChi [?]:
InChI=1/C11H15N3O3/c1-15-10(16-2)6-13-9-7-17-8-4-3-5-12-11(8)14-9/h3-5,10H,6-7H2,1-2H3,(H,12,13,14)/p+1
InChi Info:
AuxInfo=1/1/N:1,17,11,10,12,4,15,9,6,3,8,13,5,7,2,16,14/E:(1,2)(15,16)/rA:17nCOCCNCNCCCCCN+OCOC/rB:s1;s2;s3;s4;s5;d6;s7;s8;d9;s10;d11;d8s12;s9;s6s14;s3;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H16N3O3+ |
All Atoms: | 33 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -25.5803 |
Area: | 422.562 |
Solvation: | -36.1443 |
Coulombic: | -34.0989 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 238.263 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.28 |
LogP (Chemaxon): | 0.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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