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Chemical ID: 7103340
Chemical ID:
7103340
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-1-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-methanamine
SMILES [?]:
c1ccc(c(c1)COc2ccc(cc2CNCc3ccc4c(c3)OCO4)Br)F
InChi [?]:
InChI=1/C22H19BrFNO3/c23-18-6-8-20(26-13-16-3-1-2-4-19(16)24)17(10-18)12-25-11-15-5-7-21-22(9-15)28-14-27-21/h1-10,25H,11-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,19,11,20,10,23,13,17,15,7,25,18,5,14,12,4,9,21,22,27,28,16,8,26,24/rA:28nCCCCCCCOCCCCCCCNCCCCCCCOCOBrF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19BrFNO3 |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8543 |
Area: | 614.39 |
Solvation: | -4.50549 |
Coulombic: | -39.4978 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 444.294 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.58 |
LogP (Chemaxon): | 5.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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