Chemical ID: 7257825

CN(CC(=O)Nc1ccccc1SC)C(=O)c2cccc(c2)[N+](=O)[O-]
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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