Molecule

ID:3476

General Information
Structure
Molecular Formula
C₁₁H₁₇N₃O₂
Molecular Mass
223.27158
Exact Mass
223.1320768
Charge
0
InChI
InChI=1S/C11H17N3O2/c1-11(2,3)10-14-13-9(16-10)8(15)7-5-4-6-12-7/h7,12H,4-6H2,1-3H3/t7-/m0/s1
InChIKey
YUKGJYBQODPVBL-ZETCQYMHSA-N
Canonic Smiles
O=C(c1nnc(o1)C(C)(C)C)[C@@H]1CCCN1
Isomeric Smiles
N1[C@H](C(=O)c2nnc(o2)C(C)(C)C)CCC1
Calculated Properties
JChem
Acid pKa
15.336005
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7565885
LogD (pH = 7.4)
-0.0459208
Log P
0.9386834
Molar Refractivity
60.4273
Polarizability
22.833069
Polar Surface Area
68.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.12
LOG S
-2.63
Solubility (Water)
5.24e-01 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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