Molecule

ID:124339

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁N₅O₃
Molecular Mass
307.34824
Exact Mass
307.16443956
Charge
0
InChI
InChI=1S/C14H20N4.HNO3/c1-9(2)8-11-4-6-12(7-5-11)10(3)13-16-14(15)18-17-13;2-1(3)4/h4-7,9-10H,8H2,1-3H3,(H3,15,16,17,18);(H,2,3,4)
InChIKey
BQWBOFZIHUJTLX-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1ccc(cc1)C(c1[nH]nc(n1)N)C)C.[O-][N+](=O)O
Isomeric Smiles
n1c([nH]nc1N)C(c1ccc(cc1)CC(C)C)C.[N+](=O)([O-])O
Calculated Properties
JChem
Acid pKa
12.971934
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.630233
LogD (pH = 7.4)
3.6307313
Log P
3.630739
Molar Refractivity
76.0948
Polarizability
27.86979
Polar Surface Area
67.59
Rotatable Bonds
4
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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