Molecule

ID:4760

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₂N₄O
Molecular Mass
370.44698
Exact Mass
370.17936134
Charge
0
InChI
InChI=1S/C23H22N4O/c24-20(12-19-14-27-23-4-2-1-3-22(19)23)16-28-21-11-18(13-26-15-21)6-5-17-7-9-25-10-8-17/h1-11,13-15,20,27H,12,16,24H2/b6-5+/t20-/m0/s1
InChIKey
SGHXFHRRWFLILP-XJDXJNMNSA-N
Canonic Smiles
N[C@@H](Cc1c[nH]c2c1cccc2)COc1cncc(c1)/C=C/c1ccncc1
Isomeric Smiles
C(=C\c1ccncc1)/c1cncc(c1)OC[C@H](Cc1c2c(cccc2)[nH]c1)N
Calculated Properties
JChem
Acid pKa
17.10772
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.080992304
LogD (pH = 7.4)
1.276244
Log P
3.0947504
Molar Refractivity
111.7363
Polarizability
44.238045
Polar Surface Area
76.82
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.12
LOG S
-5.69
Solubility (Water)
7.53e-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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