CID 40488245
PubChem CID
40488245
Structure
Molecular Formula
Status
Non-live
Molecular Weight
310.24 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
5-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-2-nitrobenzoate
InChI=1S/C12H13N3O7/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)/p-1/t8-/m0/s1
AHFFWTMLFDZSOF-QMMMGPOBSA-M
C1=CC(=C(C=C1NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-])[N+](=O)[O-]
C12H12N3O7-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
310.24 g/mol
Property Name
XLogP3-AA
Property Value
-1.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
310.06752473 g/mol
Property Name
Monoisotopic Mass
Property Value
310.06752473 g/mol
Property Name
Topological Polar Surface Area
Property Value
183 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
451
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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
Old substance
CONTENTS