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Chemical ID: 4568237
Chemical ID:
4568237
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)Cc6ccccc6
InChi [?]:
InChI=1/C28H25N3O3/c1-34-20-13-11-19(12-14-20)27-26-22(21-9-5-6-10-23(21)29-26)15-24-28(33)30(17-25(32)31(24)27)16-18-7-3-2-4-8-18/h2-14,24,27,29H,15-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,32,31,33,14,15,30,34,13,16,5,7,4,8,19,28,24,29,6,3,12,11,17,20,22,10,9,26,18,25,21,23,27,2/E:(3,4)(7,8)(11,12)(13,14)/rA:34cCOCCCCCCCCCCCCCCCNCCNCOCNCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s11;s19;s9s20;s21;d22;s22;s24;s20s25;d26;s25;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H25N3O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.1526 |
Area: | 648.137 |
Solvation: | -5.05085 |
Coulombic: | -54.0626 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 451.517 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.57 |
LogP (Chemaxon): | 3.83 |
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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