Molecule

ID:130126

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇N₇O
Molecular Mass
405.49608
Exact Mass
405.22770852
Charge
0
InChI
InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/t13-/m0/s1
InChIKey
ZWPWSXGBDMGKKS-ZDUSSCGKSA-N
Canonic Smiles
CC[C@@H](c1nc2n(c1=O)cc([nH]c2CCCN=C(N)N)c1c[nH]c2c1cccc2)C
Isomeric Smiles
O=c1n2cc(c3c4ccccc4[nH]c3)[nH]c(c2nc1[C@@H](C)CC)CCCN=C(N)N
Calculated Properties
JChem
Acid pKa
10.939025
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.07739613
LogD (pH = 7.4)
-0.06311587
Log P
1.682645
Molar Refractivity
128.611
Polarizability
45.515602
Polar Surface Area
124.89
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation