Chemical ID: 4717515

c1cc(sc1)C(=CC(=O)[O-])C#N
Chemical ID:
4717515
Name [?]:
4-nitrido-3-(2-thienyl)but-2-enoate
SMILES [?]:
c1cc(sc1)C(=CC(=O)[O-])C#N
InChi [?]:
InChI=1/C8H5NO2S/c9-5-6(4-8(10)11)7-2-1-3-12-7/h1-4H,(H,10,11)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,5,7,11,6,3,8,12,9,10,4/E:(10,11)/rA:12nCCCSCCCCOO-CN/rB:s1;d2;s3;d1s4;s3;w6;s7;d8;s8;s6;t11;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H4NO2S-
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:-33.7355
Area:338.917
Solvation:-42.2084
Coulombic:-5.1696
Bond Count [?]
All:12
Single:7
Double:4
Rotors:2
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:178.189
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:0.09
LogP (Chemaxon):1.29

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Descriptor Annotations

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