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Chemical ID: 4155973
Chemical ID:
4155973
Name [?]:
(2-chlorophenyl)methyl 2-[7-(4-chlorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CC(C(=O)OCc1ccccc1Cl)n2cnc3c(c2=O)c(cs3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H16Cl2N2O3S/c1-13(22(28)29-10-15-4-2-3-5-18(15)24)26-12-25-20-19(21(26)27)17(11-30-20)14-6-8-16(23)9-7-14/h2-9,11-13H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,9,10,8,11,25,29,26,28,6,22,15,2,24,7,27,21,12,18,17,19,3,30,13,16,14,20,4,5,23/E:(6,7)(8,9)/rA:30cCCCOOCCCCCCCClNCNCCCOCCSCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s2;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16Cl2N2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.898 |
Area: | 665.795 |
Solvation: | -2.74692 |
Coulombic: | -45.18 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 459.346 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.23 |
LogP (Chemaxon): | 5.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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