Molecule

ID:1793

General Information
Structure
MolImage
Molecular Formula
C₈H₂₁N₇O₂
Molecular Mass
247.29804
Exact Mass
247.17567295
Charge
0
InChI
InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
InChIKey
RMSWBHUVFNFNIZ-ZETCQYMHSA-N
Canonic Smiles
NCCNC[C@H](CCCNC(=N)N[N+](=O)[O-])N
Isomeric Smiles
NCCNC[C@@H](N)CCCNC(=N)N[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
10.304251
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-8.744878
LogD (pH = 7.4)
-5.69864
Log P
-2.377279
Molar Refractivity
75.4239
Polarizability
24.929916
Polar Surface Area
157.8
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.35
LOG S
-2.86
Solubility (Water)
3.38e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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