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Chemical ID: 6942917
Chemical ID:
6942917
Name [?]:
N-(2-cyanophenyl)-4-methoxy-3-nitro-benzamide
SMILES [?]:
COc1ccc(cc1[N+](=O)[O-])C(=O)Nc2ccccc2C#N
InChi [?]:
InChI=1/C15H11N3O4/c1-22-14-7-6-10(8-13(14)18(20)21)15(19)17-12-5-3-2-4-11(12)9-16/h2-8H,1H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,16,5,4,7,21,6,20,15,8,3,12,22,14,9,13,10,11,2/E:(20,21)/CRV:18.5/rA:22nCOCCCCCCN+OO-CONCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11N3O4 |
All Atoms: | 33 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.71568 |
Area: | 494.729 |
Solvation: | -10.6525 |
Coulombic: | -41.2909 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 297.266 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.83 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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