CID 45336951
PubChem CID
45336951
Structure
Molecular Formula
Status
Non-live
Molecular Weight
416.4 g/mol
Dates
- Create:2010-05-13
Chemical Structure Depiction
2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]terephthalic acid
InChI=1S/C18H16N4O6S/c1-2-22-15(13-4-3-7-28-13)20-21-18(22)29-9-14(23)19-12-8-10(16(24)25)5-6-11(12)17(26)27/h3-8H,2,9H2,1H3,(H,19,23)(H,24,25)(H,26,27)
FHJPOWGHEZKZEY-UHFFFAOYSA-N
CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)C(=O)O)C(=O)O)C3=CC=CO3
C18H16N4O6S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
416.4 g/mol
Property Name
XLogP3-AA
Property Value
1.8
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
416.07905542 g/mol
Property Name
Monoisotopic Mass
Property Value
416.07905542 g/mol
Property Name
Topological Polar Surface Area
Property Value
173 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
623
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
Old substance
CONTENTS