Molecule

ID:45237

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c14-10(12-7-1-6-11-12)8-2-4-9(5-3-8)13(15)16/h2-5,11H,1,6-7H2
InChIKey
VVXFHCNNSTZXHT-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)[N+](=O)[O-])N1CCCN1
Isomeric Smiles
c1(ccc(cc1)C(=O)N1CCCN1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7973672
LogD (pH = 7.4)
0.80310786
Log P
0.8031815
Molar Refractivity
69.0658
Polarizability
21.312252
Polar Surface Area
78.16
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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