Chemical ID: 6048204

c1ccc(cc1)COC(=O)NC(CCBr)C(=O)O
Chemical ID:
6048204
Name [?]:
2-benzyloxycarbonylamino-4-bromo-butanoic acid
SMILES [?]:
c1ccc(cc1)COC(=O)NC(CCBr)C(=O)O
InChi [?]:
InChI=1/C12H14BrNO4/c13-7-6-10(11(15)16)14-12(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,13,14,7,4,12,16,9,15,11,17,18,10,8/E:(2,3)(4,5)(15,16)/rA:18cCCCCCCCOCONCCCBrCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;s12;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H14BrNO4
All Atoms:18
Heavy Atoms:18
Chiral Atoms:1
ZAP Information [?]
Total:8.73874
Area:479.336
Solvation:-3.24467
Coulombic:-61.4046
Bond Count [?]
All:18
Single:13
Double:5
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:316.148
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.54
LogP (Chemaxon):2.17

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue