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Chemical ID: 4730808
Chemical ID:
4730808
Name [?]:
N-benzyl-N-(2-isopropyl-5-methyl-cyclohexyl)-4-nitro-benzamide
SMILES [?]:
CC1CCC(C(C1)N(Cc2ccccc2)C(=O)c3ccc(cc3)[N+](=O)[O-])C(C)C
InChi [?]:
InChI=1/C24H30N2O3/c1-17(2)22-14-9-18(3)15-23(22)25(16-19-7-5-4-6-8-19)24(27)20-10-12-21(13-11-20)26(28)29/h4-8,10-13,17-18,22-23H,9,14-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:28,29,1,13,12,14,11,15,3,19,23,20,22,4,7,9,27,2,10,18,21,5,6,16,8,24,17,25,26/E:(1,2)(5,6)(7,8)(10,11)(12,13)(28,29)/CRV:26.5/rA:29cCCCCCCCNCCCCCCCCOCCCCCCN+OO-CCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;d19;s20;d21;d18s22;s21;d24;s24;s5;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30N2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 6.65935 |
Area: | 553.591 |
Solvation: | -7.18043 |
Coulombic: | -32.1464 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 394.507 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.76 |
LogP (Chemaxon): | 5.97 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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