Molecule

ID:4601

General Information
Structure
Molecular Formula
C₁₇H₂₅N₅O₂
Molecular Mass
331.4127
Exact Mass
331.20082507
Charge
0
InChI
InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1
InChIKey
YHAMQFKGUUSJMU-KGLIPLIRSA-N
Canonic Smiles
CC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)N
Isomeric Smiles
N1([C@H](C(=O)NCc2ccc(C(=N)N)cc2)CCC1)C(=O)[C@H](N)CC
Calculated Properties
JChem
Acid pKa
15.275106
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-5.1673064
LogD (pH = 7.4)
-3.4751835
Log P
-0.2583673
Molar Refractivity
103.0118
Polarizability
35.65452
Polar Surface Area
125.3
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.06
LOG S
-3.46
Solubility (Water)
1.14e-01 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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