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Chemical ID: 6423385
Chemical ID:
6423385
Name [?]:
N-(4-cyano-3-methyl-isochromen-1-ylidene)acetamide
SMILES [?]:
Cc1c(c2ccccc2c(=NC(=O)C)o1)C#N
InChi [?]:
InChI=1/C13H10N2O2/c1-8-12(7-14)10-5-3-4-6-11(10)13(17-8)15-9(2)16/h3-6H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,6,7,5,8,16,2,12,4,9,3,10,17,11,13,15/rA:17nCCCCCCCCCCNCOCOCN/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s9;w10;s11;d12;s12;s2s10;s3;t16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10N2O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.28316 |
Area: | 395.112 |
Solvation: | -2.59465 |
Coulombic: | -25.7201 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 226.231 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.93 |
LogP (Chemaxon): | 1.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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