1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID
Thuốc Gốc
Small Molecule
CTHH: C13H19N2O7P
PTK: 346.2729
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
346.2729
Monoisotopic mass
346.092987484
InChI
InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)
InChI Key
InChIKey=RWVBLRUMXIXUAR-UHFFFAOYSA-N
IUPAC Name
5-{[(4-nitrophenyl)methyl](phosphonomethyl)amino}pentanoic acid
Traditional IUPAC Name
5-{[(4-nitrophenyl)methyl](phosphonomethyl)amino}pentanoic acid
SMILES
OC(=O)CCCCN(CC1=CC=C(C=C1)[N+]([O-])=O)CP(O)(O)=O
Độ hòa tan
3.43e-01 g/l
logP
-0.38
logS
-3
pKa (strongest acidic)
-0.81
pKa (Strongest Basic)
8.57
PSA
143.89 Å2
Refractivity
82.64 m3·mol-1
Polarizability
32.55 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
8
H Bond Donor Count
3
Physiological Charge
-2
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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