PCNOTAXIME GROUP
Thuốc Gốc
Small Molecule
CTHH: C14H15N5O6S2
PTK: 413.429
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
413.429
Monoisotopic mass
413.046374617
InChI
InChI=1S/C14H15N5O6S2/c1-5-3-26-11(18-7(5)12(21)22)9(13(23)24)17-10(20)8(19-25-2)6-4-27-14(15)16-6/h4,9,11H,1,3H2,2H3,(H2,15,16)(H,17,20)(H,21,22)(H,23,24)/b19-8-/t9-,11+/m0/s1
InChI Key
InChIKey=ZRDXEERHKBZJMY-KTFFUYHOSA-N
IUPAC Name
(2R)-2-[(R)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido](carboxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Traditional IUPAC Name
(2R)-2-[(R)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido](carboxy)methyl]-5-methylidene-2,6-dihydro-1,3-thiazine-4-carboxylic acid
SMILES
[H][C@@](NC(=O)C(=N/OC)\C1=CSC(N)=N1)(C(O)=O)[C@@]1([H])SCC(=C)C(=N1)C(O)=O
Độ hòa tan
9.24e-02 g/l
logP
0.33
logS
-3.6
pKa (strongest acidic)
2.79
pKa (Strongest Basic)
4.4
PSA
176.56 Å2
Refractivity
95.56 m3·mol-1
Polarizability
38.18 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
10
H Bond Donor Count
4
Physiological Charge
-2
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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