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Chemical ID: 5016497
Chemical ID:
5016497
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c3c([nH]2)C(NCC3)c4ccc(c(c4)OC)OCCc5ccccc5
InChi [?]:
InChI=1/C27H28N2O2/c1-18-8-10-23-22(16-18)21-12-14-28-26(27(21)29-23)20-9-11-24(25(17-20)30-2)31-15-13-19-6-4-3-5-7-19/h3-11,16-17,26,28-29H,12-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,29,28,30,27,31,3,16,4,17,14,25,13,24,7,20,2,26,15,8,6,5,18,19,11,9,12,10,21,23/E:(4,5)(6,7)/rA:31cCCCCCCCCCNCNCCCCCCCCOCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s9;s11;s12;s8s13;s11;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4321 |
Area: | 660.363 |
Solvation: | -5.077 |
Coulombic: | -37.1803 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.523 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.9 |
LogP (Chemaxon): | 5.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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