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Chemical ID: 6844001
Chemical ID:
6844001
Name [?]:
methyl 9-methyl-2-oxo-3-(phenethylcarbamoylmethyl)-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)CC(=O)NCCc3ccccc3)sc1C(=O)OC
InChi [?]:
InChI=1/C19H19N3O4S/c1-12-15-17(27-16(12)19(25)26-2)21-11-22(18(15)24)10-14(23)20-9-8-13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,27,19,18,20,17,21,15,14,10,6,2,16,11,3,23,4,8,24,13,5,7,12,9,25,26,22/E:(4,5)(6,7)/rA:27nCCCCNCNCOCCONCCCCCCCCSCCOOC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;s4;d2s22;s23;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O4S |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7002 |
Area: | 607.229 |
Solvation: | -4.4805 |
Coulombic: | -62.4908 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 385.438 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.9 |
LogP (Chemaxon): | 1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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