Molecule

ID:5701

General Information
Structure
Molecular Formula
C₂₄H₂₃N₅O
Molecular Mass
397.47232
Exact Mass
397.19026038
Charge
0
InChI
InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
InChIKey
YWTBGJGMTBHQTM-IBGZPJMESA-N
Canonic Smiles
N[C@@H](Cc1c[nH]c2c1cccc2)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2
Isomeric Smiles
Cc1n[nH]c2ccc(cc12)c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1
Calculated Properties
JChem
Acid pKa
14.172509
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.0902144
LogD (pH = 7.4)
1.2588774
Log P
3.074239
Molar Refractivity
118.1812
Polarizability
49.064163
Polar Surface Area
92.61
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.72
LOG S
-5.36
Solubility (Water)
1.72e-03 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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