• ChemBase ID: 2032
• Molecular Formular: C34H36N4O4
• Molecular Mass: 564.67404
• Monoisotopic Mass: 564.27365565
• SMILES: Cc1c(CCC(=O)O)/c/2=C/c3[nH]c(/C=c/4\[nH]c(=Cc5[nH]c(/C=c/1\[nH]2)c(C=C)c5C)c(C=C)c4C)c(C)c3CCC(=O)O
• Canonical SMILES: C=Cc1c2/C=c/3\[nH]/c(=C\c4[nH]c(/C=c/5\[nH]c(=Cc(c1C)[nH]2)c(C=C)c5C)c(c4CCC(=O)O)C)/c(c3C)CCC(=O)O
• InChI: InChI=1S/C34H36N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13?,26-13?,27-14-,28-15-,29-14?,30-15-,31-16-,32-16-
• InChIKey: YLWVQFBYKLFJMB-VLXBOBGDSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: Protoporphyrin Ix

Database IDs

• CAS Number: 553-12-8
• PubChem SID: 46506247; 160965487
• PubChem CID: 45006078; 4971

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2436147
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 5.4211903
• LogD (pH = 7.4): 2.1599307
• Log P: 6.6120687
• Molar Refractivity: 162.0535 cm^3
• Polarizability: 66.76186 Å^3
• Polar Surface Area: 129.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.47
• LOG S: -4.4
• Solubility (Water): 2.26e-02 g/l

PROPERTIES

Physical Property

• Solubility: 0.169 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]

DETAILS

DrugBank - DB02285

Drug information: experimental