Chemical ID: 5239726

c1ccc(cc1)C(=O)[NH2+]C#N
Chemical ID:
5239726
Name [?]:
benzoyl-cyano-ammonium
SMILES [?]:
c1ccc(cc1)C(=O)[NH2+]C#N
InChi [?]:
InChI=1/C8H6N2O/c9-6-10-8(11)7-4-2-1-3-5-7/h1-5H,(H,10,11)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,10,4,7,11,9,8/E:(2,3)(4,5)/rA:11nCCCCCCCON+CN/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;t10;/rC:;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H7N2O+
All Atoms:11
Heavy Atoms:11
Chiral Atoms:0
ZAP Information [?]
Total:-33.935
Area:315.923
Solvation:-41.8331
Coulombic:42.0907
Bond Count [?]
All:11
Single:6
Double:4
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:147.154
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:2.07
LogP (Chemaxon):0.91

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