Chemical ID: 5820897

c1ccc(cc1)C(C#N)C(=O)O
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

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