Molecule

ID:115960

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇N₅O₂S
Molecular Mass
413.53638
Exact Mass
413.18854613
Charge
0
InChI
InChI=1S/C21H27N5O2S/c1-21(2,3)28-20(27)25-10-8-24(9-11-25)12-15-14-29-19-23-18(13-26(15)19)16-6-4-5-7-17(16)22/h4-7,13-14H,8-12,22H2,1-3H3
InChIKey
MFENNGNCCWZOCX-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)Cc1csc2n1cc(n2)c1ccccc1N)OC(C)(C)C
Isomeric Smiles
c12n(c(cs2)CN2CCN(C(=O)OC(C)(C)C)CC2)cc(n1)c1c(N)cccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6281554
LogD (pH = 7.4)
2.3360913
Log P
2.3593
Molar Refractivity
127.1477
Polarizability
45.169598
Polar Surface Area
76.1
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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