Molecule

ID:62875

General Information
Structure
Molecular Formula
C₈H₁₄ClN₃O₂
Molecular Mass
219.66866
Exact Mass
219.07745438
Charge
0
InChI
InChI=1S/C8H13N3O2.ClH/c1-12-5-7-10-11-8(13-7)6-3-2-4-9-6;/h6,9H,2-5H2,1H3;1H
InChIKey
OXERPAOBVLYBMY-UHFFFAOYSA-N
Canonic Smiles
COCc1nnc(o1)C1CCCN1.Cl
Isomeric Smiles
c1(nnc(o1)COC)C1NCCC1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.2892997
LogD (pH = 7.4)
-1.5559119
Log P
-0.8471022
Molar Refractivity
47.739
Polarizability
18.030027
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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