1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC A CID
Thuốc Gốc
Small Molecule
CTHH: C16H22O6
PTK: 310.3423
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
310.3423
Monoisotopic mass
310.141638436
InChI
InChI=1S/C16H22O6/c17-13-10-16(21,15(19)20)9-11(14(13)18)5-4-8-22-12-6-2-1-3-7-12/h1-3,6-7,11,13-14,17-18,21H,4-5,8-10H2,(H,19,20)/t11-,13+,14+,16-/m0/s1
InChI Key
InChIKey=SCUFESRLGCQXRX-DCDXPUDHSA-N
IUPAC Name
(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexane-1-carboxylic acid
Traditional IUPAC Name
(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexane-1-carboxylic acid
SMILES
[H][C@@]1(O)C[C@@](O)(C[C@]([H])(CCCOC2=CC=CC=C2)[C@@]1([H])O)C(O)=O
Độ hòa tan
4.11e+00 g/l
logP
0.6
logS
-1.9
pKa (strongest acidic)
3.51
pKa (Strongest Basic)
-3.2
PSA
107.22 Å2
Refractivity
78.25 m3·mol-1
Polarizability
31.89 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
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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