Chemical ID: 6919679

CC1C2C(C(=O)N2C(=C1SC3Cn4cnc[n+]4C3)C(=O)[O-])C(C)O
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

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Descriptor Annotations

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