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Chemical ID: 5833603
Chemical ID:
5833603
Name [?]:
3-bromo-1-(2-nitrophenyl)-propan-1-ol
SMILES [?]:
c1ccc(c(c1)C(CCBr)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C9H10BrNO3/c10-6-5-9(12)7-3-1-2-4-8(7)11(13)14/h1-4,9,12H,5-6H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,8,9,5,4,7,10,12,11,13,14/E:(13,14)/CRV:11.5/rA:14cCCCCCCCCCBrON+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s7;s4;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10BrNO3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.16802 |
Area: | 373.177 |
Solvation: | -6.16139 |
Coulombic: | -31.182 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 260.085 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.54 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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