Molecule

ID:83455

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₄O₇
Molecular Mass
416.81354
Exact Mass
416.10987671
Charge
0
InChI
InChI=1S/C10H18ClN.C6H3N3O7/c1-12-7-6-10(11)5-3-2-4-9(10)8-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h9H,2-8H2,1H3;1-2,10H/t9?,10-;/m1./s1
InChIKey
ZBZMDGDVEJZBGA-FJYJDOHQSA-N
Canonic Smiles
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.CN1CC[C@]2(C(C1)CCCC2)Cl
Isomeric Smiles
[N+](=O)(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])[O-].N1(CC[C@]2(C(C1)CCCC2)Cl)C
Calculated Properties
JChem
Acid pKa
1.3459297
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.265402
LogD (pH = 7.4)
-0.26708618
Log P
1.4896331
Molar Refractivity
50.013
Polarizability
17.085136
Polar Surface Area
157.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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