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Chemical ID: 6853659
Chemical ID:
6853659
Name [?]:
4-(benzyl-ethyl-amino)-4-oxo-but-2-enoate
SMILES [?]:
CCN(Cc1ccccc1)C(=O)C=CC(=O)[O-]
InChi [?]:
InChI=1/C13H15NO3/c1-2-14(12(15)8-9-13(16)17)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,8,7,9,6,10,13,14,4,5,11,15,3,12,16,17/E:(4,5)(6,7)(16,17)/rA:17nCCNCCCCCCCCOCCCOO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s3;d11;s11;w13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14NO3- |
All Atoms: | 31 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -36.9412 |
Area: | 412.056 |
Solvation: | -47.2426 |
Coulombic: | -13.5276 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 232.255 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.17 |
LogP (Chemaxon): | 1.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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