CID 45473397
PubChem CID
45473397
Structure
Molecular Formula
Status
Non-live
Molecular Weight
439.4 g/mol
Dates
- Create:2010-05-24
Chemical Structure Depiction
2-[[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
InChI=1S/C20H17N5O5S/c1-2-11-24-18(13-7-9-14(10-8-13)25(29)30)22-23-20(24)31-12-17(26)21-16-6-4-3-5-15(16)19(27)28/h2-10H,1,11-12H2,(H,21,26)(H,27,28)
BPAHDXQOIZWYOH-UHFFFAOYSA-N
C=CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2C(=O)O)C3=CC=C(C=C3)[N+](=O)[O-]
C20H17N5O5S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
439.4 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
439.09503983 g/mol
Property Name
Monoisotopic Mass
Property Value
439.09503983 g/mol
Property Name
Topological Polar Surface Area
Property Value
168 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
667
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