3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE
Thuốc Gốc
Small Molecule
CTHH: C17H16N2O3
PTK: 296.3205
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
296.3205
Monoisotopic mass
296.116092388
InChI
InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-
InChI Key
InChIKey=JNDVEAXZWJIOKB-JYRVWZFOSA-N
IUPAC Name
3-(4-methyl-2-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoic acid
Traditional IUPAC Name
3-(4-methyl-2-{[(3Z)-2-oxo-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoic acid
SMILES
CC1=CNC(\C=C2/C(=O)NC3=CC=CC=C23)=C1CCC(O)=O
Độ hòa tan
2.14e-01 g/l
logP
2.86
logS
-3.1
pKa (strongest acidic)
4.15
pKa (Strongest Basic)
-2.1
PSA
82.19 Å2
Refractivity
85.32 m3·mol-1
Polarizability
31.86 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
3
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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