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Chemical ID: 6337800
Chemical ID:
6337800
Name [?]:
2-cyano-N-cycloheptyl-3-(2-methyl-1H-indol-3-yl)-prop-2-enamide
SMILES [?]:
Cc1c(c2ccccc2[nH]1)C=C(C#N)C(=O)NC3CCCCCC3
InChi [?]:
InChI=1/C20H23N3O/c1-14-18(17-10-6-7-11-19(17)22-14)12-15(13-21)20(24)23-16-8-4-2-3-5-9-16/h6-7,10-12,16,22H,2-5,8-9H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,21,22,20,23,6,7,19,24,5,8,11,13,2,12,18,4,3,9,15,14,10,17,16/E:(2,3)(4,5)(8,9)/rA:24nCCCCCCCCCNCCCNCONCCCCCCC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s3;w11;s12;t13;s12;d15;s15;s17;s18;s19;s20;s21;s22;s18s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N3O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2299 |
Area: | 536.677 |
Solvation: | -2.18705 |
Coulombic: | -37.5692 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 321.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.05 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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