ChemDB: Chemical Search
Download
Chemical ID: 5928777
Chemical ID:
5928777
Name [?]:
8-benzo[1,3]dioxol-5-yl-5-methyl-N-(1,1,3,3-tetramethylbutyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
Cc1cccc2n1c(c(n2)c3ccc4c(c3)OCO4)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C23H29N3O2/c1-15-8-7-9-19-24-20(16-10-11-17-18(12-16)28-14-27-17)21(26(15)19)25-23(5,6)13-22(2,3)4/h7-12,25H,13-14H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,26,27,28,22,23,4,3,5,12,13,16,24,18,2,11,14,15,6,9,8,25,21,10,20,7,19,17/E:(2,3,4)(5,6)/rA:28nCCCCCCNCCNCCCCCCOCONCCCCCCCC/rB:s1;d2;s3;d4;s5;s2s6;s7;d8;d6s9;s9;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s8;s20;s21;s21;s21;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29N3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.89052 |
Area: | 520.594 |
Solvation: | -3.12432 |
Coulombic: | -41.4008 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 379.495 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.41 |
LogP (Chemaxon): | 5.1 |
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 |
---|