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Chemical ID: 5178749
Chemical ID:
5178749
Name [?]:
None
SMILES [?]:
Cc1c2ccncc2c(c3c1n(c4c3cccc4)CCCN5C(=O)c6ccccc6C5=O)C
InChi [?]:
InChI=1/C28H23N3O2/c1-17-23-16-29-13-12-19(23)18(2)26-25(17)22-10-5-6-11-24(22)30(26)14-7-15-31-27(32)20-8-3-4-9-21(20)28(31)33/h3-6,8-13,16H,7,14-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:33,1,27,28,16,17,20,26,29,15,18,4,5,19,21,7,9,2,3,25,30,14,8,13,10,11,23,31,6,12,22,24,32/E:(3,4)(8,9)(20,21)(27,28)(32,33)/rA:33nCCCCCNCCCCCNCCCCCCCCCNCOCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;d2s10;s11;s12;s10s13;d14;s15;d16;d13s17;s12;s19;s20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s22s30;d31;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H23N3O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3317 |
Area: | 637.046 |
Solvation: | -3.59441 |
Coulombic: | -38.7641 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 433.501 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.79 |
LogP (Chemaxon): | 5.21 |
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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