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Chemical ID: 5270460
Chemical ID:
5270460
Name [?]:
None
SMILES [?]:
CCOCCCn1c2c(cc(c1=NC(=O)c3ccccc3Cl)C(=O)OCC)c(=O)n4ccccc4n2
InChi [?]:
InChI=1/C26H25ClN4O5/c1-3-35-15-9-14-31-22-18(25(33)30-13-8-7-12-21(30)28-22)16-19(26(34)36-4-2)23(31)29-24(32)17-10-5-6-11-20(17)27/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,26,18,19,33,32,5,17,20,34,31,6,4,10,16,9,11,21,35,8,12,14,28,23,22,36,13,30,7,15,29,24,3,25/rA:36nCCOCCCNCCCCCNCOCCCCCCClCOOCCCONCCCCCN/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;s7s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;s11;d23;s23;s25;s26;s9;d28;s28;s30;d31;s32;d33;s30s34;s8d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25ClN4O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4908 |
Area: | 697.455 |
Solvation: | -4.94559 |
Coulombic: | -72.7455 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 508.953 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.32 |
LogP (Chemaxon): | 3.73 |
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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