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Chemical ID: 7248885
Chemical ID:
7248885
Name [?]:
N-(3-acetylphenyl)-2-[(2,4-dimethyl-1,5,7,8-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)sulfanyl]-2-phenyl-acetamide
SMILES [?]:
Cc1cc(n2c(n1)nnc2SC(c3ccccc3)C(=O)Nc4cccc(c4)C(=O)C)C
InChi [?]:
InChI=1/C23H21N5O2S/c1-14-12-15(2)28-22(24-14)26-27-23(28)31-20(17-8-5-4-6-9-17)21(30)25-19-11-7-10-18(13-19)16(3)29/h4-13,20H,1-3H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,31,30,16,15,17,24,14,18,25,23,3,27,2,4,28,13,26,22,12,19,6,10,7,21,8,9,5,29,20,11/E:(5,6)(8,9)/rA:31cCCCCNCNNNCSCCCCCCCCONCCCCCCCOCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;d14;s15;d16;d13s17;s12;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;d28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N5O2S |
All Atoms: | 52 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8482 |
Area: | 645.653 |
Solvation: | -4.29308 |
Coulombic: | -47.4136 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.0 |
LogP (Chemaxon): | 2.93 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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