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Chemical ID: 6048204
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
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Experimental Annotations
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Descriptor Annotations
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