1-[N-4′-NITROBENZYL-N-4′-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Nitrobenzenes

Organic compounds

Benzenoids

Benzene and substituted derivatives

Nitrobenzenes

Calculated Property

kind Value Source
logP 0.66 ALOGPS
logS -3 ALOGPS
Water Solubility 3.43e-01 g/l ALOGPS
logP -0.38 ChemAxon
IUPAC Name 5-{[(4-nitrophenyl)methyl](phosphonomethyl)amino}pentanoic acid ChemAxon
Traditional IUPAC Name 5-{[(4-nitrophenyl)methyl](phosphonomethyl)amino}pentanoic acid ChemAxon
Molecular Weight 346.2729 ChemAxon
Monoisotopic Weight 346.092987484 ChemAxon
SMILES OC(=O)CCCCN(CC1=CC=C(C=C1)[N+]([O-])=O)CP(O)(O)=O ChemAxon
Molecular Formula C13H19N2O7P ChemAxon
InChI InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22) ChemAxon
InChIKey InChIKey=RWVBLRUMXIXUAR-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 143.89 ChemAxon
Refractivity 82.64 ChemAxon
Polarizability 32.55 ChemAxon
Rotatable Bond Count 10 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) -0.81 ChemAxon
pKa (strongest basic) 8.57 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Ig gamma-2 chain C region : in Human