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Chemical ID: 4100518
Chemical ID:
4100518
Name [?]:
(2-chlorophenyl)methyl 2-(5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)propanoate
SMILES [?]:
CC(C(=O)OCc1ccccc1Cl)n2cnc3c(c2=O)cc(s3)c4ccccc4
InChi [?]:
InChI=1/C22H17ClN2O3S/c1-14(22(27)28-12-16-9-5-6-10-18(16)23)25-13-24-20-17(21(25)26)11-19(29-20)15-7-3-2-4-8-15/h2-11,13-14H,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,26,28,9,10,25,29,8,11,21,6,15,2,24,7,18,12,22,17,19,3,13,16,14,20,4,5,23/E:(3,4)(7,8)/rA:29cCCCOOCCCCCCCClNCNCCCOCCSCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s2;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17ClN2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3908 |
Area: | 645.632 |
Solvation: | -2.75002 |
Coulombic: | -45.3411 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 424.901 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.28 |
LogP (Chemaxon): | 4.8 |
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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