Molecule

ID:4015

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉N₅O₂
Molecular Mass
253.30086
Exact Mass
253.15387487
Charge
0
InChI
InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8-/m1/s1
InChIKey
ZRJHYOXNWCMGMW-HTQZYQBOSA-N
Canonic Smiles
O=C1N[C@H](CCCN=C(N)N)C(=O)N2[C@@H]1CCC2
Isomeric Smiles
NC(=NCCC[C@H]1NC(=O)[C@H]2CCCN2C1=O)N
Calculated Properties
JChem
Acid pKa
11.50365
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.1795936
LogD (pH = 7.4)
-4.1485233
Log P
-2.1277528
Molar Refractivity
65.4169
Polarizability
25.03644
Polar Surface Area
113.81
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.52
LOG S
-1.63
Solubility (Water)
5.93e+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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