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Chemical ID: 3957649
Chemical ID:
3957649
Name [?]:
[phenyl-(tetrahydrofuran-2-ylmethylcarbamoyl)methyl] 8-isopropyl-4-thia-8-azabicyclo[3.3.0]octa-2,6,9-triene-7-carboxylate
SMILES [?]:
CC(C)n1c2ccsc2cc1C(=O)OC(c3ccccc3)C(=O)NCC4CCCO4
InChi [?]:
InChI=1/C23H26N2O4S/c1-15(2)25-18-10-12-30-20(18)13-19(25)23(27)29-21(16-7-4-3-5-8-16)22(26)24-14-17-9-6-11-28-17/h3-5,7-8,10,12-13,15,17,21H,6,9,11,14H2,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,3,19,18,20,28,17,21,27,6,29,7,10,25,2,16,26,5,11,9,15,22,12,24,4,23,13,30,14,8/E:(1,2)(4,5)(7,8)/rA:30cCCCNCCCSCCCCOOCCCCCCCCONCCCCCO/rB:s1;s2;s2;s4;s5;d6;s7;d5s8;s9;s4d10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s15;d22;s22;s24;s25;s26;s27;s28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.122 |
Area: | 649.847 |
Solvation: | -4.12415 |
Coulombic: | -59.6018 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.76 |
LogP (Chemaxon): | 3.93 |
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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