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Chemical ID: 3993724
Chemical ID:
3993724
Name [?]:
3-(1-adamantylamino)propanenitrile
SMILES [?]:
C1C2CC3CC1CC(C2)(C3)NCCC#N
InChi [?]:
InChI=1/C13H20N2/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,15H,1,3-9H2
InChi Info:
AuxInfo=1/0/N:13,14,12,1,3,5,9,7,10,2,6,4,8,15,11/E:(4,5,6)(7,8,9)(10,11,12)/rA:15nCCCCCCCCCCNCCCN/rB:s1;s2;s3;s4;s1s5;s6;s7;s2s8;s4s8;s8;s11;s12;s13;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20N2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.09786 |
Area: | 375.38 |
Solvation: | -1.28664 |
Coulombic: | -11.8666 |
Bond Count [?]
All: | 17 |
Single: | 16 |
Double: | 0 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 204.311 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.78 |
LogP (Chemaxon): | 1.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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