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Chemical ID: 6342670
Chemical ID:
6342670
Name [?]:
4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILES [?]:
c1ccc2c(c1)CCN(C2)C(=O)CCCCl
InChi [?]:
InChI=1/C13H16ClNO/c14-8-3-6-13(16)15-9-7-11-4-1-2-5-12(11)10-15/h1-2,4-5H,3,6-10H2
InChi Info:
AuxInfo=1/0/N:1,2,14,6,3,13,7,15,8,10,5,4,11,16,9,12/rA:16nCCCCCCCCNCCOCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;d11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16ClNO |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.26342 |
Area: | 427.865 |
Solvation: | -2.4332 |
Coulombic: | -16.7479 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 237.725 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.36 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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