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Chemical ID: 4350365
Chemical ID:
4350365
Name [?]:
1-benzylindole-3-carbonitrile
SMILES [?]:
c1ccc(cc1)Cn2cc(c3c2cccc3)C#N
InChi [?]:
InChI=1/C16H12N2/c17-10-14-12-18(11-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,12H,11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,15,14,3,5,16,13,17,7,9,4,10,11,12,18,8/E:(2,3)(6,7)/rA:18nCCCCCCCNCCCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8s11;d12;s13;d14;d11s15;s10;t17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.00355 |
Area: | 426.018 |
Solvation: | -1.64689 |
Coulombic: | -12.2503 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 232.28 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.83 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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