• ChemBase ID: 1930
• Molecular Formular: C30H28CoN4O4+++
• Molecular Mass: 567.50092
• Monoisotopic Mass: 567.1442504
• SMILES: Cc1cc2=CC3=[N+]4C(=Cc5c(CCC(=O)O)c(C)c6C=C7C(=CC8=[N+]7[Co+3]4([n-]2c1=C8)[n-]56)C)C(=C3C)CCC(=O)O
• Canonical SMILES: OC(=O)CCC1=C(C)C2=[N+]3C1=Cc1c(CCC(=O)O)c(c4[n-]1[Co+3]13[N+]3=C(C=C(C3=C4)C)C=c3[n-]1c(=C2)cc3C)C
• InChI: InChI=1S/C30H29N4O4.Co/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14H,5-8H2,1-4H3,(H3,32,33,34,35,36,37,38);/q-1;+5/p-1
• InChIKey: ULKKNZWGFVTPRT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• Synonyms: Co(III)-(Deuteroporphyrin IX)

Database IDs

• PubChem SID: 46506989; 160965385
• PubChem CID: 0

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 151.3093 cm^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 0.74
• LOG S: -6.55
• Solubility (Water): 2.08e-04 g/l

DETAILS

DrugBank - DB02173

Drug information: experimental