Molecule

ID:4179

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₆N₄
Molecular Mass
452.63364
Exact Mass
452.29399717
Charge
0
InChI
InChI=1S/C30H36N4/c1(3-11-20-31-27-19-22-32-26-16-8-5-13-23(26)27)2-4-12-21-33-30-24-14-6-9-17-28(24)34-29-18-10-7-15-25(29)30/h5-6,8-9,13-14,16-17,19,22H,1-4,7,10-12,15,18,20-21H2,(H,31,32)(H,33,34)
InChIKey
UNVOAAWEEGAXTN-UHFFFAOYSA-N
Canonic Smiles
C(CCCNc1ccnc2c1cccc2)CCCCNc1c2CCCCc2nc2c1cccc2
Isomeric Smiles
C(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1ccnc2ccccc12
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.5986164
LogD (pH = 7.4)
4.6531167
Log P
6.7175994
Molar Refractivity
143.3496
Polarizability
56.8143
Polar Surface Area
49.84
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
7.38
LOG S
-5.88
Solubility (Water)
5.97e-04 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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