Molecule

ID:5632

General Information
Structure
Molecular Formula
C₁₇H₂₁N₅O
Molecular Mass
311.38154
Exact Mass
311.17461032
Charge
0
InChI
InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKey
PUMVONFFLKPPIM-CQSZACIVSA-N
Canonic Smiles
OC[C@H](C(C)C)Nc1ccc2n(n1)c(cn2)c1cccc(c1)N
Isomeric Smiles
OC[C@H](C(C)C)Nc1ccc2n(n1)c(cn2)c1cc(ccc1)N
Calculated Properties
JChem
Acid pKa
15.096476
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.3991071
LogD (pH = 7.4)
2.0434735
Log P
2.072477
Molar Refractivity
103.7017
Polarizability
35.43829
Polar Surface Area
88.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.21
LOG S
-3.54
Solubility (Water)
8.90e-02 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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