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Chemical ID: 6883270
Chemical ID:
6883270
Name [?]:
N-(3,4-dichlorophenyl)-2-(2-oxo-8-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-acetamide
SMILES [?]:
c1ccc(cc1)c2cc3c(s2)ncn(c3=O)CC(=O)Nc4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C20H13Cl2N3O2S/c21-15-7-6-13(8-16(15)22)24-18(26)10-25-11-23-19-14(20(25)27)9-17(28-19)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,22,23,26,8,17,13,4,21,9,24,25,7,18,10,15,28,27,12,20,14,19,16,11/E:(2,3)(4,5)/rA:28nCCCCCCCCCCSNCNCOCCONCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s10;d12;s13;s9s14;d15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13Cl2N3O2S |
All Atoms: | 41 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0457 |
Area: | 631.948 |
Solvation: | -3.75302 |
Coulombic: | -44.2123 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 430.308 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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