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Chemical ID: 4603309
Chemical ID:
4603309
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)NCCCCCNc3ccccc3OCCOCCO2
InChi [?]:
InChI=1/C21H28N2O3/c1-6-12-22-18-8-2-4-10-20(18)25-16-14-24-15-17-26-21-11-5-3-9-19(21)23-13-7-1/h2-5,8-11,22-23H,1,6-7,12-17H2
InChi Info:
AuxInfo=1/0/N:10,1,16,2,17,9,11,6,15,3,18,8,12,24,22,25,21,5,14,4,19,7,13,23,26,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/rA:26nCCCCCCNCCCCCNCCCCCCOCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s22;s23;s24;s4s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N2O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.45289 |
Area: | 541.401 |
Solvation: | -6.08214 |
Coulombic: | -48.2719 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 356.459 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.63 |
LogP (Chemaxon): | 3.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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