1,1-diphenylguanidine; benzene-1,2-dicarboxylic acid

• ChemBase ID: 107621
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: OC(=O)c1ccccc1C(=O)O.NC(=N)N(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=N)N(c1ccccc1)c1ccccc1.OC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H13N3.C8H6O4/c14-13(15)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-10H,(H3,14,15);1-4H,(H,9,10)(H,11,12)
• InChIKey: PRXNPIICCNGNEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diphenylguanidine; benzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 1,1-diphenylguanidine; phthalic acid
• Synonyms: DIPHENYLGUANIDINE PHTHALATE

Database IDs

• CAS Number: 17573-13-6
• PubChem SID: 162094870
• PubChem CID: 21297472

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.216947
• LogD (pH = 7.4): 0.5185179
• Log P: 2.6267967
• Molar Refractivity: 75.3809 cm^3
• Polarizability: 24.77854 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true