Molecule

ID:48772

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄ClN₃O₂
Molecular Mass
207.65796
Exact Mass
207.07745438
Charge
0
InChI
InChI=1S/C7H13N3O2.ClH/c1-8-4-7(12)10-3-2-9-6(11)5-10;/h8H,2-5H2,1H3,(H,9,11);1H
InChIKey
XXYLMZDXPQAKGJ-UHFFFAOYSA-N
Canonic Smiles
CNCC(=O)N1CCNC(=O)C1.Cl
Isomeric Smiles
N1(C(=O)CNC)CC(=O)NCC1.Cl
Calculated Properties
JChem
Acid pKa
14.2418995
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-5.1637783
LogD (pH = 7.4)
-3.4940758
Log P
-2.3512938
Molar Refractivity
43.2281
Polarizability
16.899183
Polar Surface Area
61.44
Rotatable Bonds
2
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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