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Chemical ID: 5723924
Chemical ID:
5723924
Name [?]:
None
SMILES [?]:
CCN(CC)c1ccc(cc1)C2C3=C(CC(CC3=Nc4cc(c(cc4N2)C)C)(C)C)O
InChi [?]:
InChI=1/C27H35N3O/c1-7-30(8-2)20-11-9-19(10-12-20)26-25-23(15-27(5,6)16-24(25)31)28-21-13-17(3)18(4)14-22(21)29-26/h9-14,26,29,31H,7-8,15-16H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,5,28,27,29,30,2,4,8,10,7,11,21,24,17,15,22,23,9,6,20,25,18,14,13,12,16,19,26,3,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:31cCCNCCCCCCCCCCCCCCCNCCCCCCNCCCCO/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;s15;s16;s13s17;d18;s19;s20;d21;s22;d23;d20s24;s12s25;s23;s22;s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H35N3O |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2789 |
Area: | 638.313 |
Solvation: | -2.67893 |
Coulombic: | -40.5756 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 417.586 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.67 |
LogP (Chemaxon): | 6.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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