Molecule

ID:4930

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉N₃O₂
Molecular Mass
355.47386
Exact Mass
355.22597718
Charge
0
InChI
InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1
InChIKey
JMPSZYHYDMQFEO-KRWDZBQOSA-N
Canonic Smiles
CCN(C(=O)c1cc(OC[C@@H](Nc2ccncc2)C)cc(c1)C)C(C)C
Isomeric Smiles
O=C(N(CC)C(C)C)c1cc(cc(C)c1)OC[C@H](C)Nc1ccncc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.247197
LogD (pH = 7.4)
2.3719556
Log P
3.2305808
Molar Refractivity
106.8949
Polarizability
40.16428
Polar Surface Area
54.46
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.84
LOG S
-3.73
Solubility (Water)
6.64e-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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