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Chemical ID: 6919679
Chemical ID:
6919679
Name [?]:
3-(1,3-diaza-5-azoniabicyclo[3.3.0]octa-2,4-dien-7-ylsulfanyl)-7-(1-hydroxyethyl)-2-methyl-6-oxo-5-azabicyclo[3.2.0]hept-3-ene-4-carboxylate
SMILES [?]:
CC1C2C(C(=O)N2C(=C1SC3Cn4cnc[n+]4C3)C(=O)[O-])C(C)O
InChi [?]:
InChI=1/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,12,18,14,16,2,22,11,4,3,8,9,5,19,15,13,17,7,24,6,20,21,10/E:(3,4)(5,6)(17,18)(22,23)/CRV:18+1,23-1/rA:24cCCCCCONCCSCCNCNCN+CCOO-CCO/rB:s1;s2;s3;s4;d5;s3s5;s7;s2d8;s9;s10;s11;s12;s13;d14;s15;s13d16;s11s17;s8;d19;s19;s4;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18N4O4S |
All Atoms: | 42 |
Heavy Atoms: | 24 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | -41.4418 |
Area: | 525.44 |
Solvation: | -54.5778 |
Coulombic: | -32.1563 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 350.394 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | -2.42 |
LogP (Chemaxon): | -5.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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