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Chemical ID: 7688232
Chemical ID:
7688232
Name [?]:
None
SMILES [?]:
COc1cc(cc(c1OCC#N)Br)CNCCc2ccccc2
InChi [?]:
InChI=1/C18H19BrN2O2/c1-22-17-12-15(11-16(19)18(17)23-10-8-20)13-21-9-7-14-5-3-2-4-6-14/h2-6,11-12,21H,7,9-10,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,20,22,19,23,17,11,16,10,6,4,14,18,5,7,3,8,13,12,15,2,9/E:(3,4)(5,6)/rA:23nCOCCCCCCOCCNBrCNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s7;s5;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19BrN2O2 |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.68544 |
Area: | 574.762 |
Solvation: | -4.68361 |
Coulombic: | -28.8046 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 6 |
Rotors: | 8 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.25 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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