Molecule

ID:47746

General Information
Structure
Molecular Formula
C₁₇H₂₀ClN₃
Molecular Mass
301.8138
Exact Mass
301.13457534
Charge
0
InChI
InChI=1S/C17H20ClN3/c18-16-12-15(19)6-7-17(16)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,19H2
InChIKey
GASJCBVHHUXXCQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
N1(c2c(cc(cc2)N)Cl)CCN(Cc2ccccc2)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.473241
LogD (pH = 7.4)
3.140041
Log P
3.4280012
Molar Refractivity
90.6545
Polarizability
34.07823
Polar Surface Area
32.5
Rotatable Bonds
3
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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