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Chemical ID: 4960224
Chemical ID:
4960224
Name [?]:
ethyl 3-(3,4-dimethylphenyl)amino-3-oxo-propanoate
SMILES [?]:
CCOC(=O)CC(=O)Nc1ccc(c(c1)C)C
InChi [?]:
InChI=1/C13H17NO3/c1-4-17-13(16)8-12(15)14-11-6-5-9(2)10(3)7-11/h5-7H,4,8H2,1-3H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,17,16,2,12,11,15,6,13,14,10,7,4,9,8,5,3/rA:17nCCOCOCCONCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.05885 |
Area: | 438.735 |
Solvation: | -3.90953 |
Coulombic: | -35.9012 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 235.279 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.1 |
LogP (Chemaxon): | 2.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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