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Chemical ID: 6756757
Chemical ID:
6756757
Name [?]:
3-(1-oxa-4-azoniacyclohex-4-yl)propanoate
SMILES [?]:
C1COCC[NH+]1CCC(=O)[O-]
InChi [?]:
InChI=1/C7H13NO3/c9-7(10)1-2-8-3-5-11-6-4-8/h1-6H2,(H,9,10)
InChi Info:
AuxInfo=1/1/N:8,7,1,5,2,4,9,6,10,11,3/E:(3,4)(5,6)(9,10)/rA:11nCCOCCN+CCCOO-/rB:s1;s2;s3;s4;s1s5;s6;s7;s8;d9;s9;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H13NO3 |
All Atoms: | 24 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.6376 |
Area: | 320.028 |
Solvation: | -42.6383 |
Coulombic: | -8.16845 |
Bond Count [?]
All: | 11 |
Single: | 10 |
Double: | 1 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 159.183 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | -1.28 |
LogP (Chemaxon): | -3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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