Molecule

ID:6007

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁N₅O₃
Molecular Mass
403.43384
Exact Mass
403.16443956
Charge
0
InChI
InChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1
InChIKey
UBIIFKJMNRPNMT-CQSZACIVSA-N
Canonic Smiles
COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)Oc1cnc2c(n1)cccc2
Isomeric Smiles
c1c2c(c(ncn2)N2C[C@@H](CC2)Oc2nc3c(cccc3)nc2)cc(OC)c1OC
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
3.0902662
LogD (pH = 7.4)
3.320827
Log P
3.324763
Molar Refractivity
111.2937
Polarizability
44.858917
Polar Surface Area
82.49
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.1
LOG S
-3.82
Solubility (Water)
6.08e-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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