Chemical ID: 4777018

c1cc(sc1)CNC(=O)C=CC(=O)O
Chemical ID:
4777018
Name [?]:
4-oxo-4-(2-thienylmethylamino)but-2-enoic acid
SMILES [?]:
c1cc(sc1)CNC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C9H9NO3S/c11-8(3-4-9(12)13)10-6-7-2-1-5-14-7/h1-5H,6H2,(H,10,11)(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,10,11,5,6,3,8,12,7,9,13,14,4/E:(12,13)/rA:14nCCCSCCNCOCCCOO/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;w10;s11;d12;s12;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H9NO3S
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:6.15656
Area:389.611
Solvation:-3.58372
Coulombic:-47.0426
Bond Count [?]
All:14
Single:9
Double:5
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:211.239
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:0.15
LogP (Chemaxon):0.62

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue