Molecule

ID:62852

General Information
Structure
Molecular Formula
C₈H₁₄ClN₃O
Molecular Mass
203.66926
Exact Mass
203.08253976
Charge
0
InChI
InChI=1S/C8H13N3O.ClH/c1-6-10-7(12-11-6)8(2)4-3-5-9-8;/h9H,3-5H2,1-2H3;1H
InChIKey
BBDGMJIGDZGZKI-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(n1)C1(C)CCCN1.Cl
Isomeric Smiles
n1c(onc1C)C1(NCCC1)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.762051
LogD (pH = 7.4)
-0.007029812
Log P
0.8147745
Molar Refractivity
45.8731
Polarizability
17.22521
Polar Surface Area
50.95
Rotatable Bonds
1
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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