[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid
Thuốc Gốc
Small Molecule
CTHH: C16H14O5
PTK: 286.2794
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H14O5
Phân tử khối
286.2794
Monoisotopic mass
286.084123558
InChI
InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1
InChI Key
InChIKey=HHXSOTFPYPQSBU-NSHDSACASA-N
IUPAC Name
2-[(3S)-9-hydroxy-1-methyl-10-oxo-3H,4H,10H-naphtho[2,3-c]pyran-3-yl]acetic acid
Traditional IUPAC Name
[(3S)-9-hydroxy-1-methyl-10-oxo-3H,4H-naphtho[2,3-c]pyran-3-yl]acetic acid
SMILES
[H][C@@]1(CC(O)=O)CC2=CC3=C(C(O)=CC=C3)C(=O)C2=C(C)O1
Độ hòa tan
1.30e-01 g/l
logP
1.94
logS
-3.3
pKa (strongest acidic)
3.73
pKa (Strongest Basic)
-4.4
PSA
83.83 Å2
Refractivity
77.35 m3·mol-1
Polarizability
29.21 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
5
H Bond Donor Count
2
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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