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Chemical ID: 5284361
Chemical ID:
5284361
Name [?]:
None
SMILES [?]:
CCCCn1c(=N)c(cc2c1nc3ccccn3c2=O)C(=O)N4CCC(CC4)Cc5ccccc5
InChi [?]:
InChI=1/C28H31N5O2/c1-2-3-14-33-25(29)22(19-23-26(33)30-24-11-7-8-15-32(24)28(23)35)27(34)31-16-12-21(13-17-31)18-20-9-5-4-6-10-20/h4-11,15,19,21,29H,2-3,12-14,16-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,33,32,34,15,16,31,35,14,25,27,4,17,24,28,29,9,30,26,8,10,13,6,11,21,19,7,12,23,18,5,22,20/E:(5,6)(9,10)(12,13)(16,17)/rA:35nCCCCNCNCCCCNCCCCCNCOCONCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;w6;s6;d8;s9;s5d10;s11;d12;s13;d14;s15;d16;s13s17;s10s18;d19;s8;d21;s21;s23;s24;s25;s26;s23s27;s26;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31N5O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.6511 |
Area: | 711.843 |
Solvation: | -3.14499 |
Coulombic: | -59.7722 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 469.578 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.19 |
LogP (Chemaxon): | 5.23 |
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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