Chemical ID: 4777600

CCc1cccc(c1NC(=O)C=CC(=O)O)C
Chemical ID:
4777600
Name [?]:
4-(2-ethyl-6-methyl-phenyl)amino-4-oxo-but-2-enoic acid
SMILES [?]:
CCc1cccc(c1NC(=O)C=CC(=O)O)C
InChi [?]:
InChI=1/C13H15NO3/c1-3-10-6-4-5-9(2)13(10)14-11(15)7-8-12(16)17/h4-8H,3H2,1-2H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,17,2,5,6,4,12,13,7,3,10,14,8,9,11,15,16/E:(16,17)/rA:17nCCCCCCCCNCOCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;d14;s14;s7;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H15NO3
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:6.2914
Area:394.819
Solvation:-3.57907
Coulombic:-46.2515
Bond Count [?]
All:17
Single:11
Double:6
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:233.263
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.86
LogP (Chemaxon):1.61

Name Annotations

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Descriptor Annotations

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