9-(4-HYDROXY-2,6-DIMETHYL-PHENYL)-3,7-DIMETHYL-NONA-4,6,8-TRIENOIC ACID
Thuốc Gốc
Small Molecule
CTHH: C19H24O3
PTK: 300.3921
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H24O3
Phân tử khối
300.3921
Monoisotopic mass
300.172544634
InChI
InChI=1S/C19H24O3/c1-13(6-5-7-14(2)10-19(21)22)8-9-18-15(3)11-17(20)12-16(18)4/h5-9,11-12,14,20H,10H2,1-4H3,(H,21,22)/b7-5+,9-8+,13-6+/t14-/m1/s1
InChI Key
InChIKey=NGRFDFMAPACMPF-IAYLVMQDSA-N
IUPAC Name
(3S,4E,6E,8E)-9-(4-hydroxy-2,6-dimethylphenyl)-3,7-dimethylnona-4,6,8-trienoic acid
Traditional IUPAC Name
(3S,4E,6E,8E)-9-(4-hydroxy-2,6-dimethylphenyl)-3,7-dimethylnona-4,6,8-trienoic acid
SMILES
[H][C@](C)(CC(O)=O)\C=C\C=C(/C)\C=C\C1=C(C)C=C(O)C=C1C
Độ hòa tan
4.35e-03 g/l
logP
4.97
logS
-4.8
pKa (strongest acidic)
4.94
pKa (Strongest Basic)
-5.9
PSA
57.53 Å2
Refractivity
93.82 m3·mol-1
Polarizability
34.92 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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