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Chemical ID: 6877150
Chemical ID:
6877150
Name [?]:
(2-chlorophenyl)methyl 2-[7-(3,4-dimethoxyphenyl)-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(c(c4)OC)OC
InChi [?]:
InChI=1/C24H21ClN2O5S/c1-14(24(29)32-11-16-6-4-5-7-18(16)25)27-13-26-22-21(23(27)28)17(12-33-22)15-8-9-19(30-2)20(10-15)31-3/h4-10,12-14H,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,33,31,9,10,8,11,25,26,29,6,22,15,2,24,7,21,12,27,28,18,17,19,3,13,16,14,20,4,32,30,5,23/rA:33cCCCOOCCCCCCCClNCNCCCOCCSCCCCCCOCOC/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;s28;s30;s27;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21ClN2O5S |
All Atoms: | 54 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2501 |
Area: | 702.334 |
Solvation: | -6.30831 |
Coulombic: | -57.3219 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 484.953 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.17 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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