2,5-Diaziridin-1-Yl-3-(Hydroxymethyl)-6-Methylcyclohexa-2,5-Diene-1,4-Dione
Thuốc Gốc
Small Molecule
CTHH: C12H14N2O3
PTK: 234.2512
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
234.2512
Monoisotopic mass
234.100442324
InChI
InChI=1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3
InChI Key
InChIKey=JKDLOGLNPDVUCX-UHFFFAOYSA-N
IUPAC Name
2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
Traditional IUPAC Name
2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
SMILES
CC1=C(N2CC2)C(=O)C(CO)=C(N2CC2)C1=O
Độ hòa tan
4.42e+01 g/l
logP
-0.49
logS
-0.72
pKa (strongest acidic)
14.87
pKa (Strongest Basic)
-0.56
PSA
60.39 Å2
Refractivity
64.97 m3·mol-1
Polarizability
23.64 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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