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Chemical ID: 4583330
Chemical ID:
4583330
Name [?]:
10-(2-pyridylmethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile
SMILES [?]:
c1ccnc(c1)CN2C3(CCCCC3CC4C2(CCCC4)C#N)C#N
InChi [?]:
InChI=1/C21H26N4/c22-15-20-10-4-1-7-17(20)13-18-8-2-5-11-21(18,16-23)25(20)14-19-9-3-6-12-24-19/h3,6,9,12,17-18H,1-2,4-5,7-8,10-11,13-14H2
InChi Info:
AuxInfo=1/0/N:12,20,1,11,19,2,13,21,6,10,18,3,15,7,24,22,14,16,5,9,17,25,23,4,8/E:(1,2)(4,5)(7,8)(10,11)(15,16)(17,18)(20,21)(22,23)/rA:25cCCCNCCCNCCCCCCCCCCCCCCNCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s12;s9s13;s14;s15;s8s16;s17;s18;s19;s16s20;s17;t22;s9;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.87691 |
Area: | 484.157 |
Solvation: | -2.22701 |
Coulombic: | -19.4758 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 334.458 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.65 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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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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