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Chemical ID: 4246273
Chemical ID:
4246273
Name [?]:
2-[1-(2-bromophenyl)aminoethyl]-4-chloro-phenol
SMILES [?]:
CC(c1cc(ccc1O)Cl)Nc2ccccc2Br
InChi [?]:
InChI=1/C14H13BrClNO/c1-9(11-8-10(16)6-7-14(11)18)17-13-5-3-2-4-12(13)15/h2-9,17-18H,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,13,6,7,4,2,5,3,17,12,8,18,10,11,9/rA:18cCCCCCCCCOClNCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;s2;s11;s12;d13;s14;d15;d12s16;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13BrClNO |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.62576 |
Area: | 458.534 |
Solvation: | -1.83758 |
Coulombic: | -30.6448 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 326.616 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.92 |
LogP (Chemaxon): | 4.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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