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Chemical ID: 6915673
Chemical ID:
6915673
Name [?]:
3-propanoyloxy-4-trimethylammonio-butanoate
SMILES [?]:
CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChi [?]:
InChI=1/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,14,15,2,7,11,6,8,3,12,9,10,4,5/E:(2,3,4)(12,13)/CRV:11+1,13-1/rA:15cCCCOOCCCOO-CN+CCC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s8;s6;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H19NO4 |
All Atoms: | 34 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -35.5571 |
Area: | 393.013 |
Solvation: | -45.3824 |
Coulombic: | -18.9639 |
Bond Count [?]
All: | 14 |
Single: | 12 |
Double: | 2 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 217.262 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | -1.83 |
LogP (Chemaxon): | -4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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