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Chemical ID: 4542088
Chemical ID:
4542088
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CN2c3ccccc3C4(C2=O)N5C(CC(=N5)c6ccco6)c7ccccc7O4
InChi [?]:
InChI=1/C28H21N3O3/c32-27-28(21-12-5-6-13-23(21)30(27)18-19-9-2-1-3-10-19)31-24(20-11-4-7-14-25(20)34-28)17-22(29-31)26-15-8-16-33-26/h1-16,24H,17-18H2
InChi Info:
AuxInfo=1/0/N:1,2,6,30,12,11,31,25,3,5,29,13,10,32,24,26,20,7,4,28,14,21,9,19,33,23,16,15,22,8,18,17,27,34/E:(2,3)(9,10)/rA:34cCCCCCCCNCCCCCCCCONCCCNCCCCOCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s15;s18;s19;s20;s18d21;s21;d23;s24;d25;s23s26;s19;s28;d29;s30;d31;d28s32;s15s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H21N3O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 12.18 |
Area: | 640.863 |
Solvation: | -3.84155 |
Coulombic: | -45.3819 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 447.485 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.53 |
LogP (Chemaxon): | 5.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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