ChemDB: Chemical Search
Download
Chemical ID: 5930335
Chemical ID:
5930335
Name [?]:
ethyl [2-[9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] butanedioate
SMILES [?]:
CCOC(=O)CCC(=O)Oc1ccccc1c2c(n3ccccc3n2)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C27H35N3O4/c1-7-33-22(31)15-16-23(32)34-20-13-9-8-12-19(20)24-25(29-27(5,6)18-26(2,3)4)30-17-11-10-14-21(30)28-24/h8-14,17,29H,7,15-16,18H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,32,33,34,28,29,2,14,13,22,21,15,12,23,6,7,20,30,16,11,24,4,8,17,18,31,27,25,26,19,5,9,3,10/E:(2,3,4)(5,6)/rA:34nCCOCOCCCOOCCCCCCCCNCCCCCNNCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;d17;s18;s19;d20;s21;d22;s19s23;s17d24;s18;s26;s27;s27;s27;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H35N3O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5784 |
Area: | 683.17 |
Solvation: | -3.50082 |
Coulombic: | -60.9682 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 465.585 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.32 |
LogP (Chemaxon): | 5.07 |
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 |
---|