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Chemical ID: 4670683
Chemical ID:
4670683
Name [?]:
6-(benzotriazol-1-ylmethylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES [?]:
CC1(C(N2C(S1)C(C2=O)NCn3c4ccccc4nn3)C(=O)O)C
InChi [?]:
InChI=1/C15H17N5O3S/c1-15(2)11(14(22)23)20-12(21)10(13(20)24-15)16-7-19-9-6-4-3-5-8(9)17-18-19/h3-6,10-11,13,16H,7H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,24,16,15,17,14,11,18,13,7,3,8,5,21,2,10,19,20,12,4,9,22,23,6/E:(1,2)(22,23)/rA:24cCCCNCSCCONCNCCCCCCNNCOOC/rB:s1;s2;s3;s4;s2s5;s5;s4s7;d8;s7;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s12d19;s3;d21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N5O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.07973 |
Area: | 514.601 |
Solvation: | -4.78531 |
Coulombic: | -56.8 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 347.393 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.95 |
LogP (Chemaxon): | 0.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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