Molecule

ID:4613

General Information
Structure
Molecular Formula
C₂₅H₂₂N₄O
Molecular Mass
394.46838
Exact Mass
394.17936134
Charge
0
InChI
InChI=1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2/t21-,22-/m0/s1
InChIKey
BUCZDJYEOAQTHL-VXKWHMMOSA-N
Canonic Smiles
N[C@@H](C[C@H]1C=Nc2c1cccc2)COc1cncc(c1)c1ccc2c(c1)ccnc2
Isomeric Smiles
c1(cc2c(cc1)cncc2)c1cncc(c1)OC[C@H](C[C@@H]1c2c(cccc2)N=C1)N
Calculated Properties
JChem
Acid pKa
13.736662
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.22100024
LogD (pH = 7.4)
0.9051964
Log P
2.9900591
Molar Refractivity
119.3845
Polarizability
48.107487
Polar Surface Area
73.39
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.33
LOG S
-6.09
Solubility (Water)
3.20e-04 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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