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Chemical ID: 6242321
Chemical ID:
6242321
Name [?]:
None
SMILES [?]:
CCOC(=O)c1cc2c(nc3ccccn3c2=O)n(c1=NC(=O)C(C)(C)Oc4ccc(cc4)Cl)CCCOC
InChi [?]:
InChI=1/C28H29ClN4O6/c1-5-38-26(35)21-17-20-23(30-22-9-6-7-14-32(22)25(20)34)33(15-8-16-37-4)24(21)31-27(36)28(2,3)39-19-12-10-18(29)11-13-19/h6-7,9-14,17H,5,8,15-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,26,39,2,13,14,36,12,30,32,29,33,15,35,37,7,31,28,8,6,11,9,20,17,4,22,24,34,10,21,16,19,18,5,23,38,3,27/E:(2,3)(10,11)(12,13)/rA:39nCCOCOCCCCNCCCCCNCONCNCOCCCOCCCCCCClCCCOC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;d10;s11;d12;s13;d14;s11s15;s8s16;d17;s9;s6s19;w20;s21;d22;s22;s24;s24;s24;s27;s28;d29;s30;d31;d28s32;s31;s19;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H29ClN4O6 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2648 |
Area: | 766.03 |
Solvation: | -5.88592 |
Coulombic: | -80.3403 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 553.006 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.22 |
LogP (Chemaxon): | 3.9 |
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
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Chemical Mix | Source | External ID | Descriptor | Value |
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