Tìm theo
6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13
Thuốc Gốc
Small Molecule
CTHH: C13H14BrN5O2S
PTK: 384.252
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
384.252
Monoisotopic mass
383.005158054
InChI
InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,16,18,19)
InChI Key
InChIKey=AWSQADBSXFTFKL-UHFFFAOYSA-N
IUPAC Name
6-bromo-13$l^{6}-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1^{3,7}]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-13,13-dione
Traditional IUPAC Name
6-bromo-13$l^{6}-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1^{3,7}]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-13,13-dione
SMILES
BrC1=C2NCCCNS(=O)(=O)C3=CC=CC(NC(N=C1)=N2)=C3
Độ hòa tan
7.73e-02 g/l
logP
1.72
logS
-3.7
pKa (strongest acidic)
10.18
pKa (Strongest Basic)
5.09
PSA
96.01 Å2
Refractivity
89.24 m3·mol-1
Polarizability
33.7 Å3
Rotatable Bond Count
0
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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