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Chemical ID: 6507278
Chemical ID:
6507278
Name [?]:
3,3-dimethyl-6-(1-naphthylcarbamoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES [?]:
CC1(C(N2C(S1)C(C2=O)NC(=O)Nc3cccc4c3cccc4)C(=O)O)C
InChi [?]:
InChI=1/C19H19N3O4S/c1-19(2)14(17(24)25)22-15(23)13(16(22)27-19)21-18(26)20-12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13-14,16H,1-2H3,(H,24,25)(H2,20,21,26)
InChi Info:
AuxInfo=1/1/N:1,27,22,21,16,23,17,20,15,18,19,14,7,3,8,5,24,11,2,13,10,4,9,25,26,12,6/E:(1,2)(24,25)/rA:27cCCCNCSCCONCONCCCCCCCCCCCOOC/rB:s1;s2;s3;s4;s2s5;s5;s4s7;d8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;d20;s21;s18d22;s3;d24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.09777 |
Area: | 559.539 |
Solvation: | -4.89072 |
Coulombic: | -79.046 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 385.438 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 2.43 |
LogP (Chemaxon): | 2.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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