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Chemical ID: 6962145
Chemical ID:
6962145
Name [?]:
N-[(5-isopropenyl-2-methyl-1-cyclohex-2-enylidene)amino]-4-nitro-benzamide
SMILES [?]:
CC1=CCC(CC1=NNC(=O)c2ccc(cc2)[N+](=O)[O-])C(=C)C
InChi [?]:
InChI=1/C17H19N3O3/c1-11(2)14-5-4-12(3)16(10-14)18-19-17(21)13-6-8-15(9-7-13)20(22)23/h4,6-9,14H,1,5,10H2,2-3H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:22,23,1,3,4,13,17,14,16,6,21,2,12,5,15,7,10,8,9,18,11,19,20/E:(6,7)(8,9)(22,23)/CRV:20.5/rA:23cCCCCCCCNNCOCCCCCCN+OO-CCC/rB:s1;d2;s3;s4;s5;s2s6;w7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s5;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N3O3 |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.56988 |
Area: | 528.95 |
Solvation: | -8.65387 |
Coulombic: | -31.9619 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 313.351 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.73 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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