Chemical ID: 7223632

c1cc(cc(c1)[N+](=O)[O-])NC(=O)CSc2nccc(n2)c3cc(cc(c3)Cl)Cl
Chemical ID:
7223632
Name [?]:
2-[4-(3,5-dichlorophenyl)pyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)-acetamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])NC(=O)CSc2nccc(n2)c3cc(cc(c3)Cl)Cl
InChi [?]:
InChI=1/C18H12Cl2N4O3S/c19-12-6-11(7-13(20)8-12)16-4-5-21-18(23-16)28-10-17(25)22-14-2-1-3-15(9-14)24(26)27/h1-9H,10H2,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,17,22,26,24,4,13,21,23,25,3,5,19,11,15,28,27,16,10,20,7,12,8,9,14/E:(6,7)(12,13)(19,20)(26,27)/CRV:24.5/rA:28nCCCCCCN+OO-NCOCSCNCCCNCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;d22;s23;d24;d21s25;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H12Cl2N4O3S
All Atoms:40
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:8.01837
Area:663.244
Solvation:-8.56271
Coulombic:-43.9604
Bond Count [?]
All:30
Single:19
Double:11
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:435.284
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.08
LogP (Chemaxon):5.08

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Descriptor Annotations

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