Molecule

ID:112579

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈ClN₅O₄
Molecular Mass
283.71262
Exact Mass
283.10473176
Charge
0
InChI
InChI=1S/C8H17N5O4.ClH/c1-2-17-7(14)6(9)4-3-5-11-8(10)12-13(15)16;/h6H,2-5,9H2,1H3,(H3,10,11,12);1H/t6-;/m0./s1
InChIKey
KJMMYCJVUPLEAS-RGMNGODLSA-N
Canonic Smiles
CCOC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N.Cl
Isomeric Smiles
Cl.CCOC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
10.024266
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-2.8260882
LogD (pH = 7.4)
-0.7665259
Log P
-0.5709816
Molar Refractivity
70.4271
Polarizability
22.771896
Polar Surface Area
146.05
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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