Tìm theo
CRA_10433
Thuốc Gốc
Small Molecule
CTHH: C20H21N3O2
PTK: 335.3996
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
335.3996
Monoisotopic mass
335.163376931
InChI
InChI=1S/C20H21N3O2/c21-20(22)12-8-9-16-13(10-12)11-17(23-16)15-6-3-7-18(19(15)24)25-14-4-1-2-5-14/h3,6-11,14,23-24H,1-2,4-5H2,(H3,21,22)
InChI Key
InChIKey=CFSQPEBVGUSQII-UHFFFAOYSA-N
IUPAC Name
2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-(cyclopentyloxy)benzen-1-olate
Traditional IUPAC Name
2-{5-[amino(iminio)methyl]-1H-indol-2-yl}-6-(cyclopentyloxy)benzenolate
SMILES
NC(=[NH2+])C1=CC=C2NC(=CC2=C1)C1=CC=CC(OC2CCCC2)=C1[O-]
Độ hòa tan
1.00e-03 g/l
logP
3.01
logS
-5.6
pKa (strongest acidic)
9.66
pKa (Strongest Basic)
11.23
PSA
99.69 Å2
Refractivity
120.04 m3·mol-1
Polarizability
37.92 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
3
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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