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Chemical ID: 5362777
Chemical ID:
5362777
Name [?]:
N-[(2-chloro-5-nitro-phenyl)methyleneamino]-2-[(2,5-dimethoxyphenyl)sulfonyl-methyl-amino]-acetamide
SMILES [?]:
CN(CC(=O)NN=Cc1cc(ccc1Cl)[N+](=O)[O-])S(=O)(=O)c2cc(ccc2OC)OC
InChi [?]:
InChI=1/C18H19ClN4O7S/c1-22(31(27,28)17-9-14(29-2)5-7-16(17)30-3)11-18(24)21-20-10-12-8-13(23(25)26)4-6-15(12)19/h4-10H,11H2,1-3H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,31,29,12,25,13,26,10,23,8,3,9,11,24,14,27,22,4,15,7,6,2,16,5,17,18,20,21,30,28,19/E:(25,26)(27,28)/CRV:23.5,31.6/rA:31cCNCCONNCCCCCCCClN+OO-SOOCCCCCCOCOC/rB:s1;s2;s3;d4;s4;s6;w7;s8;s9;d10;s11;d12;d9s13;s14;s11;d16;s16;s2;d19;d19;s19;s22;d23;s24;d25;d22s26;s27;s28;s24;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19ClN4O7S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 2.79929 |
Area: | 662.796 |
Solvation: | -13.7706 |
Coulombic: | -47.51 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 470.885 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 3.07 |
LogP (Chemaxon): | 2.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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