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Chemical ID: 4570160
Chemical ID:
4570160
Name [?]:
None
SMILES [?]:
CC12c3c(c4ccccc4[nH]3)CCN1C(=O)CN(C2=O)N=Cc5cccc(c5)Oc6ccccc6
InChi [?]:
InChI=1/C28H24N4O3/c1-28-26-23(22-12-5-6-13-24(22)30-26)14-15-31(28)25(33)18-32(27(28)34)29-17-19-8-7-11-21(16-19)35-20-9-3-2-4-10-20/h2-13,16-17,30H,14-15,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,33,32,34,7,8,25,24,31,35,26,6,9,12,13,28,22,17,23,30,27,5,4,10,15,3,19,2,21,11,14,18,16,20,29/E:(3,4)(9,10)/rA:35cCCCCCCCCCCNCCNCOCNCONCCCCCCCOCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s4;s12;s2s13;s14;d15;s15;s17;s2s18;d19;s18;w21;s22;s23;d24;s25;d26;d23s27;s27;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H24N4O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1874 |
Area: | 620.721 |
Solvation: | -4.33062 |
Coulombic: | -53.2439 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 464.515 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.44 |
LogP (Chemaxon): | 4.39 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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