Molecule

ID:4865

General Information
Structure
Molecular Formula
C₂₄H₂₅N₇O
Molecular Mass
427.5016
Exact Mass
427.21205846
Charge
0
InChI
InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)
InChIKey
FNWHPLLNMLOZTL-UHFFFAOYSA-N
Canonic Smiles
OCc1n[nH]nc1c1ccc2c(c1)[nH]nc2c1[nH]c2c(c1)cc(cc2)CN1CCCCC1
Isomeric Smiles
c1c(cc2c(c1)c(n[nH]2)c1[nH]c2c(c1)cc(cc2)CN1CCCCC1)c1c(n[nH]n1)CO
Calculated Properties
JChem
Acid pKa
9.695138
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.3023888
LogD (pH = 7.4)
1.1362786
Log P
2.433114
Molar Refractivity
126.1599
Polarizability
52.105396
Polar Surface Area
109.51
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.81
LOG S
-4.38
Solubility (Water)
1.80e-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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