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Chemical ID: 4731571
Chemical ID:
4731571
Name [?]:
2-bromo-N-(2-hydroxy-3-isopropyl-phenyl)-3-methyl-butanamide
SMILES [?]:
CC(C)c1cccc(c1O)NC(=O)C(C(C)C)Br
InChi [?]:
InChI=1/C14H20BrNO2/c1-8(2)10-6-5-7-11(13(10)17)16-14(18)12(15)9(3)4/h5-9,12,17H,1-4H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,3,16,17,6,5,7,2,15,4,8,14,9,12,18,11,10,13/E:(1,2)(3,4)/rA:18cCCCCCCCCCONCOCCCCBr/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s8;s11;d12;s12;s14;s15;s15;s14;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20BrNO2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.34606 |
Area: | 463.846 |
Solvation: | -2.25009 |
Coulombic: | -39.0362 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 314.218 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.02 |
LogP (Chemaxon): | 4.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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