Molecule

ID:122466

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄ClN₅O₂
Molecular Mass
247.68206
Exact Mass
247.08360239
Charge
0
InChI
InChI=1S/C8H13N5O2.ClH/c1-6-10-7(8(11-6)13(14)15)12-4-2-9-3-5-12;/h9H,2-5H2,1H3,(H,10,11);1H
InChIKey
YGFFYVBUMHHUPO-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]c(c(n1)[N+](=O)[O-])N1CCNCC1.Cl
Isomeric Smiles
c1(c([nH]c(n1)C)N1CCNCC1)[N+](=O)[O-].Cl
Calculated Properties
JChem
Acid pKa
10.114225
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.7831428
LogD (pH = 7.4)
-1.2134571
Log P
-0.066416614
Molar Refractivity
55.529
Polarizability
20.183794
Polar Surface Area
89.77
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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