(1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID
Thuốc Gốc
Small Molecule
CTHH: C14H14BNO5S
PTK: 319.141
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
319.141
Monoisotopic mass
319.068573719
InChI
InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1
InChI Key
InChIKey=HQLQTGGLHBYZSA-ZDUSSCGKSA-N
IUPAC Name
3-[(R)-(dihydroxyboranyl)[2-(thiophen-2-yl)acetamido]methyl]benzoic acid
Traditional IUPAC Name
3-[(R)-(dihydroxyboranyl)[2-(thiophen-2-yl)acetamido]methyl]benzoic acid
SMILES
[H][C@@](NC(=O)CC1=CC=CS1)(B(O)O)C1=CC(=CC=C1)C(O)=O
Độ hòa tan
2.97e-02 g/l
logP
2.3
logS
-4
pKa (strongest acidic)
4.03
pKa (Strongest Basic)
-3
PSA
106.86 Å2
Refractivity
76.53 m3·mol-1
Polarizability
31.81 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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