(1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID
Thuốc Gốc
Small Molecule
CTHH: C19H18O5S
PTK: 358.408
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
358.408
Monoisotopic mass
358.087494376
InChI
InChI=1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1
InChI Key
InChIKey=QMNMNSINKIFYBV-LMMKCTJWSA-N
IUPAC Name
(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylsulfanyl)phenyl]cyclohex-2-ene-1-carboxylic acid
Traditional IUPAC Name
(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylsulfanyl)phenyl]cyclohex-2-ene-1-carboxylic acid
SMILES
[H][C@@]1(O)C[C@@](O)(C=C(C2=CC=CC(SC3=CC=CC=C3)=C2)[C@@]1([H])O)C(O)=O
Độ hòa tan
8.93e-02 g/l
logP
2.11
logS
-3.6
pKa (strongest acidic)
3.29
pKa (Strongest Basic)
-3.2
PSA
97.99 Å2
Refractivity
96.26 m3·mol-1
Polarizability
36.7 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
-1
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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