[(2-hydroxy-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indol-5-ylidene)amino]urea

• ChemBase ID: 109260
• Molecular Formular: C10H12N4O3
• Molecular Mass: 236.22728
• Monoisotopic Mass: 236.09094026
• SMILES: CN1C(O)CC2=C/C(=N\NC(=O)N)/C(=O)C=C12
• Canonical SMILES: NC(=O)N/N=C/1\C=C2CC(N(C2=CC1=O)C)O
• InChI: InChI=1S/C10H12N4O3/c1-14-7-4-8(15)6(12-13-10(11)17)2-5(7)3-9(14)16/h2,4,9,16H,3H2,1H3,(H3,11,13,17)
• InChIKey: PAMAFHWPAJOJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-hydroxy-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indol-5-ylidene)amino]urea
• IUPAC Traditional name: (2-hydroxy-1-methyl-6-oxo-2,3-dihydroindol-5-ylidene)aminourea
• Synonyms: ADRENOCHROME SEMICARBAZONE

Database IDs

• CAS Number: 69-81-8
• EC Number: 200-717-0
• PubChem SID: 162094927
• PubChem CID: 71299768

CALCULATED PROPERTIES

• Acid pKa: 11.635913
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.89741224
• LogD (pH = 7.4): -0.8973609
• Log P: -0.8973376
• Molar Refractivity: 62.0885 cm^3
• Polarizability: 22.227823 Å^3
• Polar Surface Area: 108.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210374

MP Biomedicals Rare Chemical collection