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Chemical ID: 5284006
Chemical ID:
5284006
Name [?]:
None
SMILES [?]:
CCOC(=O)c1cc2c(nc3ccccn3c2=O)n(c1=NC(=O)c4ccccc4Cl)CCCOC(C)C
InChi [?]:
InChI=1/C27H27ClN4O5/c1-4-36-27(35)20-16-19-23(29-22-12-7-8-13-31(22)26(19)34)32(14-9-15-37-17(2)3)24(20)30-25(33)18-10-5-6-11-21(18)28/h5-8,10-13,16-17H,4,9,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,36,37,2,26,27,13,14,32,25,28,12,15,31,33,7,35,24,8,6,29,11,9,20,22,17,4,30,10,21,16,19,23,18,5,3,34/E:(2,3)/rA:37nCCOCOCCCCNCCCCCNCONCNCOCCCCCCClCCCOCCC/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;d25;s26;d27;d24s28;s29;s19;s31;s32;s33;s34;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27ClN4O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3829 |
Area: | 730.114 |
Solvation: | -4.86991 |
Coulombic: | -73.1199 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 522.98 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.78 |
LogP (Chemaxon): | 4.15 |
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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