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Chemical ID: 7257825
Chemical ID:
7257825
Name [?]:
N-methyl-N-[(2-methylsulfanylphenyl)carbamoylmethyl]-3-nitro-benzamide
SMILES [?]:
CN(CC(=O)Nc1ccccc1SC)C(=O)c2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H17N3O4S/c1-19(17(22)12-6-5-7-13(10-12)20(23)24)11-16(21)18-14-8-3-4-9-15(14)25-2/h3-10H,11H2,1-2H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,14,9,10,19,18,20,8,11,22,3,17,21,7,12,4,15,6,2,23,5,16,24,25,13/E:(23,24)/CRV:20.5/rA:25nCNCCONCCCCCCSCCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;s13;s2;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O4S |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.94743 |
Area: | 553.863 |
Solvation: | -8.89915 |
Coulombic: | -49.8626 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 359.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.82 |
LogP (Chemaxon): | 2.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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