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Chemical ID: 4598109
Chemical ID:
4598109
Name [?]:
3-chloro-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILES [?]:
CCCc1c2c(c(c(n1)Cl)C#N)CCCC2
InChi [?]:
InChI=1/C13H15ClN2/c1-2-5-12-10-7-4-3-6-9(10)11(8-15)13(14)16-12/h2-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,15,3,13,16,11,6,5,7,4,8,10,12,9/rA:16nCCCCCCCCNClCNCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;t11;s6;s13;s14;s5s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15ClN2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.27449 |
Area: | 413.597 |
Solvation: | -1.06543 |
Coulombic: | -10.2427 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 234.724 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.59 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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