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Chemical ID: 5820897
Chemical ID:
5820897
Name [?]:
3-nitrido-2-phenyl-propanoic acid
SMILES [?]:
c1ccc(cc1)C(C#N)C(=O)O
InChi [?]:
InChI=1/C9H7NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8H,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,8,4,7,10,9,11,12/E:(2,3)(4,5)(11,12)/rA:12cCCCCCCCCNCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;t8;s7;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7NO2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.7587 |
Area: | 327.698 |
Solvation: | -2.43374 |
Coulombic: | -30.0538 |
Bond Count [?]
All: | 12 |
Single: | 7 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 161.157 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.48 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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