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Chemical ID: 5680230
Chemical ID:
5680230
Name [?]:
None
SMILES [?]:
Cc1cc2c(cc1C)N=C3CC(CC(=C3C(N2)c4cccc5c4cccc5)O)(C)C
InChi [?]:
InChI=1/C27H28N2O/c1-16-12-21-22(13-17(16)2)29-26(20-11-7-9-18-8-5-6-10-19(18)20)25-23(28-21)14-27(3,4)15-24(25)30/h5-13,26,29-30H,14-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:8,1,29,30,26,25,20,27,21,24,19,6,3,11,13,7,2,22,23,18,5,4,10,14,15,16,12,9,17,28/E:(3,4)/rA:30cCCCCCCCCNCCCCCCCNCCCCCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s12;s13;s10d14;s15;s4s16;s16;s18;d19;s20;d21;d18s22;s23;d24;s25;s22d26;s14;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.007 |
Area: | 578.654 |
Solvation: | -2.45934 |
Coulombic: | -35.6726 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 396.524 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.88 |
LogP (Chemaxon): | 6.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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