Chemical ID: 4748717

C#Cc1cccc(c1)NC(=O)CCC(=O)O
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

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Descriptor Annotations

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