Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.

Cyclic alcohols and derivatives

Organic compounds

Organooxygen compounds

Alcohols and polyols

Cyclic alcohols and derivatives

Calculated Property

kind Value Source
logP -1.9 ALOGPS
logS 0.3 ALOGPS
Water Solubility 3.81e+02 g/l ALOGPS
logP -4 ChemAxon
IUPAC Name (3S,4R,5R)-3-amino-4,5-dihydroxycyclohex-1-ene-1-carboxylate ChemAxon
Traditional IUPAC Name (3S,4R,5R)-3-amino-4,5-dihydroxycyclohex-1-ene-1-carboxylate ChemAxon
Molecular Weight 172.1586 ChemAxon
Monoisotopic Weight 172.060982813 ChemAxon
SMILES N[C@H]1C=C(C[C@@H](O)[C@@H]1O)C([O-])=O ChemAxon
Molecular Formula C7H10NO4 ChemAxon
InChI InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/p-1/t4-,5+,6+/m0/s1 ChemAxon
Polar Surface Area (PSA) 106.61 ChemAxon
Refractivity 51.45 ChemAxon
Polarizability 15.91 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 4 ChemAxon
pKa (strongest basic) 8.92 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • 3-dehydroquinate dehydratase : in Salmonella typhi