Molecule

ID:5969

General Information
Structure
Molecular Formula
C₂₅H₂₉N₅O₂
Molecular Mass
431.53006
Exact Mass
431.23212519
Charge
0
InChI
InChI=1S/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)
InChIKey
MNEXDVSJIUQQRH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1c1ccc2c(c1)cnc(n2)NCCN1CCOCC1)C(=O)NC1CC1
Isomeric Smiles
C(CN1CCOCC1)Nc1ncc2cc(ccc2n1)c1cc(ccc1C)C(=O)NC1CC1
Calculated Properties
JChem
Acid pKa
15.09911
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.1183844
LogD (pH = 7.4)
3.0350966
Log P
3.0772984
Molar Refractivity
127.3976
Polarizability
50.090893
Polar Surface Area
79.38
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.02
LOG S
-4.47
Solubility (Water)
1.46e-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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