Molecule

ID:4649

General Information
Structure
Molecular Formula
C₁₉H₂₉N₅O₂
Molecular Mass
359.46586
Exact Mass
359.23212519
Charge
0
InChI
InChI=1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t15-,16+/m1/s1
InChIKey
XFNMDMGNNKIXBT-CVEARBPZSA-N
Canonic Smiles
CC(C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)N)C
Isomeric Smiles
N1([C@H](C(=O)NCc2ccc(C(=N)N)cc2)CCC1)C(=O)[C@H](N)CC(C)C
Calculated Properties
JChem
Acid pKa
15.357983
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-4.4245353
LogD (pH = 7.4)
-2.7304454
Log P
0.47322047
Molar Refractivity
112.1614
Polarizability
39.332672
Polar Surface Area
125.3
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.63
LOG S
-3.45
Solubility (Water)
1.28e-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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