Molecule

ID:2155

General Information
Structure
Molecular Formula
C₁₀H₁₄IN₅O₄
Molecular Mass
395.15373
Exact Mass
395.00905195
Charge
0
InChI
InChI=1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6+,7+,10+/m0/s1
InChIKey
IPMOTTQXPAXTMS-MOQPINPBSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)N1N[C@H](c2c1ncnc2N)I
Isomeric Smiles
Nc1ncnc2c1[C@H](I)NN2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.536366
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-2.4628205
LogD (pH = 7.4)
-1.1950339
Log P
-0.6385605
Molar Refractivity
98.6483
Polarizability
29.866507
Polar Surface Area
136.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.45
LOG S
-1.91
Solubility (Water)
4.86e+00 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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