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Chemical ID: 5190935
Chemical ID:
5190935
Name [?]:
2-[(3-bromophenyl)methylamino]acetic acid
SMILES [?]:
c1cc(cc(c1)Br)CNCC(=O)O
InChi [?]:
InChI=1/C9H10BrNO2/c10-8-3-1-2-7(4-8)5-11-6-9(12)13/h1-4,11H,5-6H2,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,8,10,3,5,11,7,9,12,13/E:(12,13)/rA:13nCCCCCCBrCNCCOO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10BrNO2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.9644 |
Area: | 379.51 |
Solvation: | -2.52336 |
Coulombic: | -35.949 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 244.085 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.71 |
LogP (Chemaxon): | -0.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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