Molecule

ID:73151

General Information
Structure
Molecular Formula
C₂₈H₃₀ClN₇O₂
Molecular Mass
532.0365
Exact Mass
531.21495092
Charge
0
InChI
InChI=1S/C28H30ClN7O2/c1-18-14-21(36-12-10-35(11-13-36)9-3-7-30)16-23-26(18)34-27(33-23)25-22(6-8-31-28(25)38)32-17-24(37)19-4-2-5-20(29)15-19/h2,4-6,8,14-16,24,37H,3,9-13,17H2,1H3,(H,33,34)(H2,31,32,38)/t24-/m1/s1
InChIKey
VVIPLSCLYCWUQT-XMMPIXPASA-N
Canonic Smiles
N#CCCN1CCN(CC1)c1cc(C)c2c(c1)nc([nH]2)c1c(NC[C@H](c2cccc(c2)Cl)O)cc[nH]c1=O
Isomeric Smiles
c1c(cc2c(c1C)[nH]c(n2)c1c(cc[nH]c1=O)NC[C@H](c1cccc(c1)Cl)O)N1CCN(CC1)CCC#N
Calculated Properties
JChem
Acid pKa
9.729593
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
2.2106133
LogD (pH = 7.4)
2.672818
Log P
2.6848512
Molar Refractivity
149.8726
Polarizability
57.238728
Polar Surface Area
120.31
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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