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Chemical ID: 5285286
Chemical ID:
5285286
Name [?]:
None
SMILES [?]:
CCOc1ccccc1C(=O)N=c2c(cc3c(n2C(C)C)nc4c(cccn4c3=O)C)C(=O)OCC
InChi [?]:
InChI=1/C27H28N4O5/c1-6-35-21-13-9-8-12-18(21)25(32)29-24-20(27(34)36-7-2)15-19-23(31(24)16(3)4)28-22-17(5)11-10-14-30(22)26(19)33/h8-16H,6-7H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,36,20,21,31,2,35,7,6,26,25,8,5,27,15,19,24,9,16,14,4,23,17,13,10,29,32,22,12,28,18,11,30,33,3,34/E:(3,4)/rA:36nCCOCCCCCCCONCCCCCNCCCNCCCCCNCOCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;w12;s13;d14;s15;d16;s13s17;s18;s19;s19;s17;d22;s23;d24;s25;d26;s23s27;s16s28;d29;s24;s14;d32;s32;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N4O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9651 |
Area: | 658.776 |
Solvation: | -4.50434 |
Coulombic: | -71.9215 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 488.535 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.47 |
LogP (Chemaxon): | 4.3 |
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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