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Chemical ID: 4894594
Chemical ID:
4894594
Name [?]:
None
SMILES [?]:
Cc1cccn2c1nc3c(c2=O)cc(c(=N)n3Cc4cccnc4)C(=O)NCCc5ccc(cc5)OC
InChi [?]:
InChI=1/C28H26N6O3/c1-18-5-4-14-33-25(18)32-26-23(28(33)36)15-22(24(29)34(26)17-20-6-3-12-30-16-20)27(35)31-13-11-19-7-9-21(37-2)10-8-19/h3-10,12,14-16,29H,11,13,17H2,1-2H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,37,21,4,3,20,31,35,32,34,29,22,28,5,13,24,18,2,30,19,33,14,10,15,7,9,25,11,16,23,27,8,6,17,26,12,36/E:(7,8)(9,10)/rA:37nCCCCCNCNCCCOCCCNNCCCCCNCCONCCCCCCCCOC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;d9;s6s10;d11;s10;d13;s14;w15;s9s15;s17;s18;s19;d20;s21;d22;d19s23;s14;d25;s25;s27;s28;s29;s30;d31;s32;d33;d30s34;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26N6O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0542 |
Area: | 726.407 |
Solvation: | -5.10594 |
Coulombic: | -74.5105 |
Bond Count [?]
All: | 41 |
Single: | 27 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 494.545 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.27 |
LogP (Chemaxon): | 3.82 |
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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