Chemical ID: 7405636

c1nnc2n1NC(=O)C(S2)CC(=O)O
Chemical ID:
7405636
Name [?]:
2-(4-oxo-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-7,9-dien-3-yl)acetic acid
SMILES [?]:
c1nnc2n1NC(=O)C(S2)CC(=O)O
InChi [?]:
InChI=1/C6H6N4O3S/c11-4(12)1-3-5(13)9-10-2-7-8-6(10)14-3/h2-3H,1H2,(H,9,13)(H,11,12)
InChi Info:
AuxInfo=1/1/N:11,1,9,12,7,4,2,3,6,5,13,14,8,10/E:(11,12)/rA:14cCNNCNNCOCSCCOO/rB:d1;s2;d3;s1s4;s5;s6;d7;s7;s4s9;s9;s11;d12;s12;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C6H6N4O3S
All Atoms:20
Heavy Atoms:14
Chiral Atoms:1
ZAP Information [?]
Total:5.49357
Area:350.507
Solvation:-3.26911
Coulombic:-49.9646
Bond Count [?]
All:15
Single:11
Double:4
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:214.203
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:-0.35
LogP (Chemaxon):-1.61

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Descriptor Annotations

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