2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID
Thuốc Gốc
Small Molecule
CTHH: C18H13NO7
PTK: 355.2983
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
355.2983
Monoisotopic mass
355.069201775
InChI
InChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1
InChI Key
InChIKey=QISJEFYTLZTWIQ-CQSZACIVSA-N
IUPAC Name
2-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
Traditional IUPAC Name
2-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILES
[H][C@](CC1=CC=C(O)C=C1)(N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O)C(O)=O
Độ hòa tan
5.21e-02 g/l
logP
1.97
logS
-3.8
pKa (strongest acidic)
2.79
pKa (Strongest Basic)
-6
PSA
132.21 Å2
Refractivity
88.65 m3·mol-1
Polarizability
34.32 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
-2
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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