Molecule

ID:5206

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₄N₆
Molecular Mass
418.57766
Exact Mass
418.28449512
Charge
0
InChI
InChI=1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3
InChIKey
GCJSOJRPNOWSEH-UHFFFAOYSA-N
Canonic Smiles
NCc1ncc2c(n1)n(C1CCCCC1)c(c2)Cc1ccc(cc1)N1CCN(CC1)C
Isomeric Smiles
c1(Cc2ccc(cc2)N2CCN(C)CC2)cc2cnc(nc2n1C1CCCCC1)CN
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.726612
LogD (pH = 7.4)
2.7415142
Log P
3.8870444
Molar Refractivity
127.9038
Polarizability
49.22347
Polar Surface Area
63.21
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.04
LOG S
-3.98
Solubility (Water)
4.42e-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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