Molecule

ID:6075

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₉N₇O
Molecular Mass
431.53336
Exact Mass
431.24335858
Charge
0
InChI
InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1
InChIKey
HOCBJBNQIQQQGT-LJQANCHMSA-N
Canonic Smiles
CC[C@@H](Nc1nc(NCc2ccc(cc2)c2ccccn2)c2c(n1)n(cn2)C(C)C)CO
Isomeric Smiles
c1(N[C@@H](CO)CC)nc(c2c(n(cn2)C(C)C)n1)NCc1ccc(cc1)c1ncccc1
Calculated Properties
JChem
Acid pKa
14.336885
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
3.648268
LogD (pH = 7.4)
3.7074037
Log P
3.7081864
Molar Refractivity
128.7516
Polarizability
49.398693
Polar Surface Area
100.78
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.24
LOG S
-4.39
Solubility (Water)
1.77e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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