Molecule

ID:110421

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀ClN₃O
Molecular Mass
317.8132
Exact Mass
317.12948996
Charge
0
InChI
InChI=1S/C17H19N3O.ClH/c1-4-20(5-2)15-10-17-14(8-11(15)3)19-13-7-6-12(18)9-16(13)21-17;/h6-10,18H,4-5H2,1-3H3;1H
InChIKey
XMAQRXBYSXSCFU-UHFFFAOYSA-N
Canonic Smiles
CC[N+](=c1cc2oc3cc(N)ccc3nc2cc1C)CC.[Cl-]
Isomeric Smiles
[Cl-].CC[N+](=c1cc2oc3c(ccc(N)c3)nc2cc1C)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9240926
LogD (pH = 7.4)
-0.92215824
Log P
-0.9221335
Molar Refractivity
101.5638
Polarizability
32.18627
Polar Surface Area
50.62
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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