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Chemical ID: 4257417
Chemical ID:
4257417
Name [?]:
2-(1-adamantyl)acetonitrile
SMILES [?]:
C1C2CC3CC1CC(C2)(C3)CC#N
InChi [?]:
InChI=1/C12H17N/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1,3-8H2
InChi Info:
AuxInfo=1/0/N:11,12,1,3,5,9,7,10,2,6,4,8,13/E:(3,4,5)(6,7,8)(9,10,11)/rA:13nCCCCCCCCCCCCN/rB:s1;s2;s3;s4;s1s5;s6;s7;s2s8;s4s8;s8;s11;t12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17N |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.10326 |
Area: | 322.797 |
Solvation: | -0.966673 |
Coulombic: | -3.72684 |
Bond Count [?]
All: | 15 |
Single: | 14 |
Double: | 0 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 175.27 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.18 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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