Chemical ID: 6706088

c1cc(sc1)CNC(=O)C=CC(=O)[O-]
Chemical ID:
6706088
Name [?]:
4-oxo-4-(2-thienylmethylamino)but-2-enoate
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)/p-1
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:C9H8NO3S-
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:-37.0505
Area:385.935
Solvation:-46.6989
Coulombic:-17.9512
Bond Count [?]
All:14
Single:9
Double:5
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:210.231
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:-0.33
LogP (Chemaxon):0.62

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Descriptor Annotations

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