Chemical ID: 4777185

C#Cc1cccc(c1)NC(=O)C=CC(=O)O
Chemical ID:
4777185
Name [?]:
4-(3-ethynylphenyl)amino-4-oxo-but-2-enoic acid
SMILES [?]:
C#Cc1cccc(c1)NC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C12H9NO3/c1-2-9-4-3-5-10(8-9)13-11(14)6-7-12(15)16/h1,3-8H,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,5,4,6,12,13,8,3,7,10,14,9,11,15,16/E:(15,16)/rA:16nCCCCCCCCNCOCCCOO/rB:t1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;w12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H9NO3
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:6.31244
Area:404.886
Solvation:-3.80972
Coulombic:-48.4583
Bond Count [?]
All:16
Single:9
Double:6
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:215.205
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.44
LogP (Chemaxon):1.88

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