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Chemical ID: 4682403
Chemical ID:
4682403
Name [?]:
None
SMILES [?]:
Cc1c(c-2c(cn1)CCc3c2cccc3)C#N
InChi [?]:
InChI=1/C15H12N2/c1-10-14(8-16)15-12(9-17-10)7-6-11-4-2-3-5-13(11)15/h2-5,9H,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,12,9,8,16,6,2,10,5,11,3,4,17,7/rA:17nCCCCCCNCCCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s4s10;d11;s12;d13;d10s14;s3;t16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12N2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.09398 |
Area: | 379.198 |
Solvation: | -1.38597 |
Coulombic: | -9.38222 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 220.269 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.86 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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