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Chemical ID: 5196485
Chemical ID:
5196485
Name [?]:
1-benzyloxypyrrole-2-carbonitrile
SMILES [?]:
c1ccc(cc1)COn2cccc2C#N
InChi [?]:
InChI=1/C12H10N2O/c13-9-12-7-4-8-14(12)15-10-11-5-2-1-3-6-11/h1-8H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,11,3,5,12,10,14,7,4,13,15,9,8/E:(2,3)(5,6)/rA:15nCCCCCCCONCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;s9d12;s13;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10N2O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.77682 |
Area: | 394.836 |
Solvation: | -3.09407 |
Coulombic: | -10.8171 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 198.221 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.78 |
LogP (Chemaxon): | 2.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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