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Chemical ID: 4625567
Chemical ID:
4625567
Name [?]:
None
SMILES [?]:
CC(C)(C)c1ccc(cc1)C2N3C(CC(=N3)c4ccc(cc4)OC)c5ccccc5O2
InChi [?]:
InChI=1/C27H28N2O2/c1-27(2,3)20-13-9-19(10-14-20)26-29-24(22-7-5-6-8-25(22)31-26)17-23(28-29)18-11-15-21(30-4)16-12-18/h5-16,24,26H,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,24,27,28,26,29,7,9,18,22,6,10,19,21,14,17,8,5,20,25,15,13,30,11,2,16,12,23,31/E:(1,2,3)(9,10)(11,12)(13,14)(15,16)/rA:31cCCCCCCCCCCCNCCCNCCCCCCOCCCCCCCO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s12d15;s15;s17;d18;s19;d20;d17s21;s20;s23;s13;s25;d26;s27;d28;d25s29;s11s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.5343 |
Area: | 641.644 |
Solvation: | -4.50681 |
Coulombic: | -24.4097 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.523 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.14 |
LogP (Chemaxon): | 6.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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