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Chemical ID: 6883304
Chemical ID:
6883304
Name [?]:
4-[(3-chloro-4-methyl-phenyl)carbamoylmethyl]-7-methyl-5-oxo-N-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxamide
SMILES [?]:
Cc1ccc(cc1Cl)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C(=O)Nc4ccccc4)C
InChi [?]:
InChI=1/C23H19ClN4O3S/c1-13-8-9-16(10-17(13)24)26-18(29)11-28-12-25-22-19(23(28)31)14(2)20(32-22)21(30)27-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,26,29)(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,32,29,28,30,27,31,3,4,6,12,14,2,20,26,5,7,10,17,21,23,16,18,8,15,9,25,13,11,24,19,22/E:(4,5)(6,7)/rA:32nCCCCCCCClNCOCNCNCCCOCCSCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;d23;s23;s25;s26;d27;s28;d29;d26s30;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19ClN4O3S |
All Atoms: | 51 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7149 |
Area: | 681.762 |
Solvation: | -4.3291 |
Coulombic: | -64.1552 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 466.941 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.48 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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