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Chemical ID: 5517049
Chemical ID:
5517049
Name [?]:
3-chloro-4-(1-naphthylmethoxy)benzonitrile
SMILES [?]:
c1ccc2c(c1)cccc2COc3ccc(cc3Cl)C#N
InChi [?]:
InChI=1/C18H12ClNO/c19-17-10-13(11-20)8-9-18(17)21-12-15-6-3-5-14-4-1-2-7-16(14)15/h1-10H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,8,6,7,9,3,15,14,17,20,11,16,5,10,4,18,13,19,21,12/rA:21nCCCCCCCCCCCOCCCCCCClCN/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s16;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12ClNO |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.6116 |
Area: | 497.938 |
Solvation: | -2.83686 |
Coulombic: | -14.0461 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 293.747 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.26 |
LogP (Chemaxon): | 4.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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