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Chemical ID: 5012090
Chemical ID:
5012090
Name [?]:
2-phenylazepane
SMILES [?]:
c1ccc(cc1)C2CCCCCN2
InChi [?]:
InChI=1/C12H17N/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2
InChi Info:
AuxInfo=1/0/N:1,10,2,6,9,11,3,5,8,12,4,7,13/E:(3,4)(7,8)/rA:13cCCCCCCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s7s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17N |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.86501 |
Area: | 346.081 |
Solvation: | -0.787024 |
Coulombic: | -11.4166 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 175.27 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.86 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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