Molecule

ID:62528

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClN₃O
Molecular Mass
303.78662
Exact Mass
303.11383989
Charge
0
InChI
InChI=1S/C16H17N3O.ClH/c20-16-15(18-9-10-19-16)11-12-1-3-13(4-2-12)14-5-7-17-8-6-14;/h1-8,15,18H,9-11H2,(H,19,20);1H
InChIKey
NMVHIWXDZVKSID-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCNC1Cc1ccc(cc1)c1ccncc1.Cl
Isomeric Smiles
C1(=O)C(NCCN1)Cc1ccc(c2ccncc2)cc1.Cl
Calculated Properties
JChem
Acid pKa
14.20363
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.31102437
LogD (pH = 7.4)
1.0726854
Log P
1.1849569
Molar Refractivity
77.6201
Polarizability
31.624643
Polar Surface Area
54.02
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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