Molecule

ID:62871

General Information
Structure
Molecular Formula
C₉H₁₆ClN₃O₂
Molecular Mass
233.69524
Exact Mass
233.09310445
Charge
0
InChI
InChI=1S/C9H15N3O2.ClH/c1-13-6-8-11-9(12-14-8)7-4-2-3-5-10-7;/h7,10H,2-6H2,1H3;1H
InChIKey
SRXBOOAFMZZEAJ-UHFFFAOYSA-N
Canonic Smiles
COCc1onc(n1)C1CCCCN1.Cl
Isomeric Smiles
n1c(noc1COC)C1NCCCC1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.732325
LogD (pH = 7.4)
0.60223126
Log P
0.736502
Molar Refractivity
52.2142
Polarizability
19.859627
Polar Surface Area
60.18
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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