Molecule

ID:103963

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₂O₅
Molecular Mass
334.36698
Exact Mass
334.15287181
Charge
0
InChI
InChI=1S/C13H18N2O.C4H4O4/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13;5-3(6)1-2-4(7)8/h4-5,8,12,16H,6-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKey
PBZRRADJWNBPNY-UHFFFAOYSA-N
Canonic Smiles
CN1CCC2(C1N(C)c1c2cc(cc1)O)C.OC(=O)/C=C/C(=O)O
Isomeric Smiles
CN1CCC2(C)C1N(C)c1c2cc(O)cc1.OC(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
10.299936
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.205977
LogD (pH = 7.4)
2.3517056
Log P
2.4315763
Molar Refractivity
65.6719
Polarizability
24.95001
Polar Surface Area
26.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation