Molecule

ID:4630

General Information
Structure
Molecular Formula
C₂₃H₂₁N₅O
Molecular Mass
383.44574
Exact Mass
383.17461032
Charge
0
InChI
InChI=1S/C23H21N5O/c24-19(8-17-11-26-23-4-2-1-3-21(17)23)14-29-20-9-16(10-25-13-20)15-5-6-22-18(7-15)12-27-28-22/h1-7,9-13,19,23H,8,14,24H2,(H,27,28)/t19-,23+/m0/s1
InChIKey
CAASENZOSQYNPX-WMZHIEFXSA-N
Canonic Smiles
N[C@@H](CC1=C2C=CC=C[C@H]2N=C1)COc1cncc(c1)c1ccc2c(c1)cn[nH]2
Isomeric Smiles
n1cc2c(ccc(c3cc(cnc3)OC[C@H](CC3=C4[C@@H](C=CC=C4)N=C3)N)c2)[nH]1
Calculated Properties
JChem
Acid pKa
13.415013
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5452279
LogD (pH = 7.4)
-0.4706234
Log P
1.5834653
Molar Refractivity
116.3706
Polarizability
45.785122
Polar Surface Area
89.18
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.56
LOG S
-4.59
Solubility (Water)
9.76e-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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