ChemDB: Chemical Search
Download
Chemical ID: 5788695
Chemical ID:
5788695
Name [?]:
None
SMILES [?]:
Cc1cc2cc3nc(cc4c(c(c([nH]4)cc5nc(cc1[nH]2)C=C5C)C)CCC(=O)O)C(=C3C)CCC(=O)O
InChi [?]:
InChI=1/C30H30N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,31,34H,5-8H2,1-4H3,(H,35,36)(H,37,38)
InChi Info:
AuxInfo=1/1/N:1,24,33,25,34,26,35,27,3,22,19,5,15,9,2,23,32,12,18,4,31,11,20,16,6,13,8,10,36,28,21,17,7,14,37,38,29,30/E:(35,36)(37,38)/rA:38nCCCCCCNCCCCCCNCCNCCCNCCCCCCCOOCCCCCCOO/rB:s1;s2;d3;s4;w5;s6;d7;s8;w9;s10;d11;s12;s10s13;w13;s15;d16;s17;w18;d2s19;s4s20;s18;s16d22;s23;s12;s11;s26;s27;d28;s28;s8;s6d31;s32;s31;s34;s35;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H30N4O4 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0067 |
Area: | 735.889 |
Solvation: | -6.39047 |
Coulombic: | -79.8887 |
Bond Count [?]
All: | 42 |
Single: | 29 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 510.584 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.29 |
LogP (Chemaxon): | 6.28 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|