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Chemical ID: 7042805
Chemical ID:
7042805
Name [?]:
2-[3-(2-bromophenoxy)-2-hydroxy-propyl]aminobutan-1-ol
SMILES [?]:
CCC(CO)NCC(COc1ccccc1Br)O
InChi [?]:
InChI=1/C13H20BrNO3/c1-2-10(8-16)15-7-11(17)9-18-13-6-4-3-5-12(13)14/h3-6,10-11,15-17H,2,7-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,13,15,12,7,4,9,3,8,16,11,17,6,5,18,10/rA:18cCCCCONCCCOCCCCCCBrO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s8;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20BrNO3 |
All Atoms: | 38 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.37532 |
Area: | 487.384 |
Solvation: | -5.80929 |
Coulombic: | -49.5879 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 318.207 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 1.79 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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