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Chemical ID: 6814728
Chemical ID:
6814728
Name [?]:
ethyl 2-methyl-3-(1-oxa-4-azoniacyclohex-4-yl)propanoate
SMILES [?]:
CCOC(=O)C(C)C[NH+]1CCOCC1
InChi [?]:
InChI=1/C10H19NO3/c1-3-14-10(12)9(2)8-11-4-6-13-7-5-11/h9H,3-8H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,7,2,10,14,11,13,8,6,4,9,5,12,3/E:(4,5)(6,7)/rA:14cCCOCOCCCN+CCOCC/rB:s1;s2;s3;d4;s4;s6;s6;s8;s9;s10;s11;s12;s9s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H20NO3+ |
All Atoms: | 34 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -24.5789 |
Area: | 392.324 |
Solvation: | -34.3869 |
Coulombic: | 7.93498 |
Bond Count [?]
All: | 14 |
Single: | 13 |
Double: | 1 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 202.271 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.24 |
LogP (Chemaxon): | 0.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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