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Chemical ID: 6763007
Chemical ID:
6763007
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1OC)C2c3c(=O)c4cc(c(cc4oc3C(=O)N2CCC[NH+](C)C)C)C
InChi [?]:
InChI=1/C27H32N2O5/c1-7-33-20-10-9-18(15-22(20)32-6)24-23-25(30)19-13-16(2)17(3)14-21(19)34-26(23)27(31)29(24)12-8-11-28(4)5/h9-10,13-15,24H,7-8,11-12H2,1-6H3/p+1
InChi Info:
AuxInfo=1/1/N:1,34,33,31,32,11,2,28,6,5,29,27,17,20,8,18,19,7,16,4,21,9,13,12,14,23,24,30,26,15,25,10,3,22/E:(4,5)/rA:34cCCOCCCCCCOCCCCOCCCCCCOCCONCCCN+CCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d13s22;s23;d24;s12s24;s26;s27;s28;s29;s30;s30;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33N2O5+ |
All Atoms: | 67 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.3081 |
Area: | 698.891 |
Solvation: | -38.7804 |
Coulombic: | -17.3783 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 465.561 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.49 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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