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Chemical ID: 4581618
Chemical ID:
4581618
Name [?]:
None
SMILES [?]:
COc1ccc(c(c1)c2c3c(cc(n2)C(=O)NCCCN4CCOCC4)c5ccccc5[nH]3)OC
InChi [?]:
InChI=1/C27H30N4O4/c1-33-18-8-9-24(34-2)21(16-18)26-25-20(19-6-3-4-7-22(19)29-25)17-23(30-26)27(32)28-10-5-11-31-12-14-35-15-13-31/h3-4,6-9,16-17,29H,5,10-15H2,1-2H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,35,29,30,19,28,31,4,5,18,20,22,26,23,25,8,12,3,27,11,7,32,13,6,10,9,15,17,33,14,21,16,2,34,24/E:(12,13)(14,15)/rA:35nCOCCCCCCCCCCCNCONCCCNCCOCCCCCCCCNOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d12;d9s13;s13;d15;s15;s17;s18;s19;s20;s21;s22;s23;s24;s21s25;s11;s27;d28;s29;d30;d27s31;s10s32;s6;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N4O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6467 |
Area: | 733.869 |
Solvation: | -6.70006 |
Coulombic: | -67.0066 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 474.552 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.44 |
LogP (Chemaxon): | 3.09 |
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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