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Chemical ID: 6934958
Chemical ID:
6934958
Name [?]:
N-(2-isopropylphenyl)-2-methyl-3,5-dinitro-benzamide
SMILES [?]:
Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)Nc2ccccc2C(C)C
InChi [?]:
InChI=1/C17H17N3O5/c1-10(2)13-6-4-5-7-15(13)18-17(21)14-8-12(19(22)23)9-16(11(14)3)20(24)25/h4-10H,1-3H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:24,25,1,20,19,21,18,4,6,23,2,5,22,3,17,7,14,16,11,8,15,12,13,9,10/E:(1,2)(22,23)(24,25)/CRV:19.5,20.5/rA:25nCCCCCCCN+OO-N+OO-CONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s3;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O5 |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.291429 |
Area: | 545.634 |
Solvation: | -13.9323 |
Coulombic: | -39.0003 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 343.334 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.95 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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