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Chemical ID: 5670505
Chemical ID:
5670505
Name [?]:
None
SMILES [?]:
COc1ccc(cc1COc2ccc(cc2)N(=O)=O)C3c4c(c5ccccc5[nH]4)CCN3
InChi [?]:
InChI=1/C25H23N3O4/c1-31-23-11-6-16(14-17(23)15-32-19-9-7-18(8-10-19)28(29)30)24-25-21(12-13-26-24)20-4-2-3-5-22(20)27-25/h2-11,14,24,26-27H,12-13,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,26,24,27,5,13,15,12,16,4,30,31,7,9,6,8,14,11,23,22,28,3,20,21,32,29,17,18,19,2,10/E:(7,8)(9,10)(29,30)/CRV:28.5/rA:32cCOCCCCCCCOCCCCCCNOOCCCCCCCCCNCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;d17;s6;s20;d21;s22;s23;d24;s25;d26;d23s27;s21s28;s22;s30;s20s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.28068 |
Area: | 659.039 |
Solvation: | -9.19529 |
Coulombic: | -48.311 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 429.468 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.47 |
LogP (Chemaxon): | 4.79 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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