ChemDB: Chemical Search
Download
Chemical ID: 6117944
Chemical ID:
6117944
Name [?]:
N-(1-adamantyl)-8-(4-isopropylphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
CC(C)c1ccc(cc1)c2c(n3ccccc3n2)NC45CC6CC(C4)CC(C6)C5
InChi [?]:
InChI=1/C26H31N3/c1-17(2)21-6-8-22(9-7-21)24-25(29-10-4-3-5-23(29)27-24)28-26-14-18-11-19(15-26)13-20(12-18)16-26/h3-10,17-20,28H,11-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,15,14,16,5,9,6,8,13,23,26,28,25,21,29,2,24,22,27,4,7,17,10,11,20,18,19,12/E:(1,2)(6,7)(8,9)(11,12,13)(14,15,16)(18,19,20)/rA:29nCCCCCCCCCCCNCCCCCNNCCCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;d13;s14;d15;s12s16;s10d17;s11;s19;s20;s21;s22;s23;s20s24;s24;s26;s22s27;s20s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3939 |
Area: | 553.303 |
Solvation: | -1.43863 |
Coulombic: | -27.5278 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 385.545 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 7.36 |
LogP (Chemaxon): | 5.85 |
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 |
---|