Molecule

ID:62285

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂ClN₅O₂
Molecular Mass
363.84188
Exact Mass
363.14620265
Charge
0
InChI
InChI=1S/C17H21N5O2.ClH/c1-22(2)17-20-9-13(11-4-3-5-12(8-11)16(18)23)15(21-17)14-10-19-6-7-24-14;/h3-5,8-9,14,19H,6-7,10H2,1-2H3,(H2,18,23);1H
InChIKey
APWDPEIMHAWQTL-UHFFFAOYSA-N
Canonic Smiles
CN(c1ncc(c(n1)C1CNCCO1)c1cccc(c1)C(=O)N)C.Cl
Isomeric Smiles
n1c(ncc(c1C1OCCNC1)c1cc(C(=O)N)ccc1)N(C)C.Cl
Calculated Properties
JChem
Acid pKa
14.567908
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.4268166
LogD (pH = 7.4)
0.30376425
Log P
0.9677076
Molar Refractivity
92.8571
Polarizability
35.989468
Polar Surface Area
93.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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