[2-(Methyleneamine)-4-(4-Hydroxy-Benzylidine)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde
Thuốc Gốc
Small Molecule
CTHH: C13H13N3O3
PTK: 259.2606
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C13H13N3O3
Phân tử khối
259.2606
Monoisotopic mass
259.095691297
InChI
InChI=1S/C13H13N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6-7,18H,5,8,14H2/b11-7-
InChI Key
InChIKey=GUQKPGOLRIKTFQ-XFFZJAGNSA-N
IUPAC Name
2-[(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde
Traditional IUPAC Name
2-[(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetaldehyde
SMILES
NCC1=N\C(=C/C2=CC=C(O)C=C2)C(=O)N1CC=O
Độ hòa tan
3.30e-01 g/l
logP
-0.83
logS
-2.9
pKa (strongest acidic)
9.24
pKa (Strongest Basic)
7.59
PSA
95.99 Å2
Refractivity
70.5 m3·mol-1
Polarizability
26.49 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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