3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID
Thuốc Gốc
Small Molecule
CTHH: C23H16N2O5
PTK: 400.3835
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
400.3835
Monoisotopic mass
400.105921632
InChI
InChI=1S/C23H16N2O5/c26-13-6-7-16-15(10-13)19-17(25(16)9-8-18(27)28)11-14(12-4-2-1-3-5-12)20-21(19)23(30)24-22(20)29/h1-7,10-11,26H,8-9H2,(H,27,28)(H,24,29,30)
InChI Key
InChIKey=JDARUOOLJCFUOY-UHFFFAOYSA-N
IUPAC Name
3-{9-hydroxy-1,3-dioxo-4-phenyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazol-6-yl}propanoic acid
Traditional IUPAC Name
3-{9-hydroxy-1,3-dioxo-4-phenyl-2H-pyrrolo[3,4-c]carbazol-6-yl}propanoic acid
SMILES
OC(=O)CCN1C2=C(C=C(O)C=C2)C2=C1C=C(C1=C2C(=O)NC1=O)C1=CC=CC=C1
Độ hòa tan
1.72e-02 g/l
logP
3.09
logS
-4.4
pKa (strongest acidic)
4.07
pKa (Strongest Basic)
-5.6
PSA
108.63 Å2
Refractivity
109.53 m3·mol-1
Polarizability
41.51 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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