Product Ingredient Diphenhydramine citratefor DB01075 (Diphenhydramine)

Name
Diphenhydramine citrate
Drug
DB01075 (Diphenhydramine)
Structure
Thumb
Synonyms
Not Available
UNII
4OD433S209
CAS Number
88637-37-0
Weight
Average: 447.484
Monoisotopic: 447.189316898
Chemical Formula
C23H29NO8
InChI Key
SPCKHVPPRJWQRZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H21NO.C6H8O7/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,17H,13-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
IUPAC Name
2-hydroxypropane-1,2,3-tricarboxylic acid; [2-(diphenylmethoxy)ethyl]dimethylamine
SMILES
OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
External Links
ChemSpider
152357
ChEMBL
CHEMBL1201089
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 Count11ChemAxon
Refractivity79.93 m3·mol-1ChemAxon
Polarizability29.99 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon