Molecule

ID:4497

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₁ClN₆O₃
Molecular Mass
450.96224
Exact Mass
450.21461656
Charge
0
InChI
InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16+,17+/m1/s1
InChIKey
KWPACVJPAFGBEQ-IKGGRYGDSA-N
Canonic Smiles
ClCC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)CCCNC(=N)N
Isomeric Smiles
N[C@@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)CCl)CCCNC(=N)N)CCC1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
12.467068
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.148671
LogD (pH = 7.4)
-2.5318344
Log P
-0.09463055
Molar Refractivity
129.1303
Polarizability
46.118343
Polar Surface Area
154.4
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.33
LOG S
-4.03
Solubility (Water)
4.50e-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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