7-(1-Methyl-1,2,3-Triazol-4-Yl)-6-Formyl-2,7-Dihydro-[1,4]Thiazepine-3-Carboxylic Acid, Brl42715, C6
Thuốc Gốc
Small Molecule
CTHH: C10H10N4O3S
PTK: 266.276
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C10H10N4O3S
Phân tử khối
266.276
Monoisotopic mass
266.047360896
InChI
InChI=1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m1/s1
InChI Key
InChIKey=BCPHJDLBOJMWOD-SECBINFHSA-N
IUPAC Name
(7R)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
Traditional IUPAC Name
(7R)-6-formyl-7-(1-methyl-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
SMILES
CN1C=C(N=N1)[C@@H]1SC=C(NC=C1C=O)C(O)=O
Độ hòa tan
1.99e+00 g/l
logP
-0.8
logS
-2.1
pKa (strongest acidic)
3.88
pKa (Strongest Basic)
0.16
PSA
97.11 Å2
Refractivity
77.74 m3·mol-1
Polarizability
25.39 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
6
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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