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Chemical ID: 3965931
Chemical ID:
3965931
Name [?]:
7-(2-amino-2-phenyl-acetyl)amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES [?]:
CC1=C(N2C(C(C2=O)NC(=O)C(c3ccccc3)N)SC1)C(=O)O
InChi [?]:
InChI=1/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,14,18,21,2,13,12,6,3,10,7,5,22,19,9,4,11,8,23,24,20/E:(3,4)(5,6)(22,23)/rA:24cCCCNCCCONCOCCCCCCCNSCCOO/rB:s1;d2;s3;s4;s5;s4s6;d7;s6;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s12;s5;s2s20;s3;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17N3O4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 7.80969 |
Area: | 517.482 |
Solvation: | -5.12735 |
Coulombic: | -78.52 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 347.39 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | -0.03 |
LogP (Chemaxon): | -3.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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