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Chemical ID: 6717862
Chemical ID:
6717862
Name [?]:
3-acetamido-3-(2-furyl)propanoate
SMILES [?]:
CC(=O)NC(CC(=O)[O-])c1ccco1
InChi [?]:
InChI=1/C9H11NO4/c1-6(11)10-7(5-9(12)13)8-3-2-4-14-8/h2-4,7H,5H2,1H3,(H,10,11)(H,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,12,11,13,6,2,5,10,7,4,3,8,9,14/E:(12,13)/rA:14cCCONCCCOO-CCCCO/rB:s1;d2;s2;s4;s5;s6;d7;s7;s5;d10;s11;d12;s10s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10NO4- |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -36.5021 |
Area: | 368.471 |
Solvation: | -45.7139 |
Coulombic: | -23.7291 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 196.18 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | -0.72 |
LogP (Chemaxon): | -0.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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