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Chemical ID: 6022798
Chemical ID:
6022798
Name [?]:
3-(butyl-(3-furylcarbonyl)amino)propanoic acid
SMILES [?]:
CCCCN(CCC(=O)O)C(=O)c1ccoc1
InChi [?]:
InChI=1/C12H17NO4/c1-2-3-6-13(7-4-11(14)15)12(16)10-5-8-17-9-10/h5,8-9H,2-4,6-7H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,3,7,14,4,6,15,17,13,8,11,5,9,10,12,16/E:(14,15)/rA:17nCCCCNCCCOOCOCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s5;d11;s11;s13;d14;s15;d13s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.38896 |
Area: | 439.222 |
Solvation: | -3.5916 |
Coulombic: | -48.836 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 239.268 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.06 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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