Product Ingredient Diphenhydramine salicylatefor DB01075 (Diphenhydramine)

Name
Diphenhydramine salicylate
Drug
DB01075 (Diphenhydramine)
Structure
Thumb
Synonyms
Not Available
UNII
707L3YC54L
CAS Number
7491-10-3
Weight
Average: 393.4755
Monoisotopic: 393.194008357
Chemical Formula
C24H27NO4
InChI Key
RTSZUSOHOIFYSY-UHFFFAOYSA-N
InChI
InChI=1S/C17H21NO.C7H6O3/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;8-6-4-2-1-3-5(6)7(9)10/h3-12,17H,13-14H2,1-2H3;1-4,8H,(H,9,10)
IUPAC Name
2-hydroxybenzoic acid; [2-(diphenylmethoxy)ethyl]dimethylamine
SMILES
OC(=O)C1=CC=CC=C1O.CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
External Links
KEGG Compound
C14015
PubChem Compound
24098
ChemSpider
22528
ChEBI
34720
Predicted Properties
PropertyValueSource
Water Solubility0.0752 mg/mLALOGPS
logP3.44ALOGPS
logP3.65ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)8.87ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.47 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity79.93 m3·mol-1ChemAxon
Polarizability29.88 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon