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Chemical ID: 6962322
Chemical ID:
6962322
Name [?]:
3-chloro-N-[(5-isopropenyl-2-methyl-1-cyclohex-2-enylidene)amino]benzamide
SMILES [?]:
CC1=CCC(CC1=NNC(=O)c2cccc(c2)Cl)C(=C)C
InChi [?]:
InChI=1/C17H19ClN2O/c1-11(2)13-8-7-12(3)16(10-13)19-20-17(21)14-5-4-6-15(18)9-14/h4-7,9,13H,1,8,10H2,2-3H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:20,21,1,14,13,15,3,4,17,6,19,2,5,12,16,7,10,18,8,9,11/rA:21cCCCCCCCNNCOCCCCCCClCCC/rB:s1;d2;s3;s4;s5;s2s6;w7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s5;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19ClN2O |
All Atoms: | 40 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1814 |
Area: | 513.964 |
Solvation: | -2.66773 |
Coulombic: | -22.3267 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 302.798 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.58 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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