Tìm theo
[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
Thuốc Gốc
Small Molecule
CTHH: C12H14N2O3
PTK: 234.2512
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H14N2O3
Phân tử khối
234.2512
Monoisotopic mass
234.100442324
InChI
InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1
InChI Key
InChIKey=CLWDLBDPVUWYEW-JTQLQIEISA-N
IUPAC Name
2-[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
Traditional IUPAC Name
[(2S)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILES
[H][C@@]1(CC(O)=O)NC2=CC=CC=C2CN(C)C1=O
Độ hòa tan
3.67e+00 g/l
logP
0.24
logS
-1.8
pKa (strongest acidic)
4.42
pKa (Strongest Basic)
1.34
PSA
69.64 Å2
Refractivity
63.04 m3·mol-1
Polarizability
23.6 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB08717
ChemSpider
http://www.chemspider.com/Chemical-Structure.9293106.html
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