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Chemical ID: 4748717
Chemical ID:
4748717
Name [?]:
4-(3-ethynylphenyl)amino-4-oxo-butanoic acid
SMILES [?]:
C#Cc1cccc(c1)NC(=O)CCC(=O)O
InChi [?]:
InChI=1/C12H11NO3/c1-2-9-4-3-5-10(8-9)13-11(14)6-7-12(15)16/h1,3-5,8H,6-7H2,(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;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.42318 |
Area: | 420.786 |
Solvation: | -3.09646 |
Coulombic: | -46.9998 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 217.221 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.14 |
LogP (Chemaxon): | 1.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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