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Chemical ID: 3965922
Chemical ID:
3965922
Name [?]:
7-[2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino-3-[(2-methyl-5,6-dioxo-2,4-diaza-1-azanidacyclohex-3-en-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES [?]:
Cn1c(nc(=O)c(=O)[n-]1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)c4csc(n4)N)SC2)C(=O)[O-]
InChi [?]:
InChI=1/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32)/p-2
InChi Info:
AuxInfo=1/6/N:1,25,33,11,27,12,26,22,16,13,20,5,7,17,15,34,29,3,31,30,19,4,9,23,2,14,21,6,8,18,35,36,24,32,28,10/E:(31,32)/rA:36cCNCNCOCON-SCCCNCCCONCOCNOCCCSCNNSCCOO-/rB:s1;s2;d3;s4;d5;s5;d7;s2s7;s3;s10;s11;d12;s13;s14;s15;s14s16;d17;s16;s19;d20;s20;w22;s23;s24;s22;d26;s27;s28;s26d29;s29;s15;s12s32;s13;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N8O7S3-2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -86.9928 |
Area: | 711.51 |
Solvation: | -104.781 |
Coulombic: | -46.3138 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 552.567 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 11 |
XLogP: | -1.94 |
LogP (Chemaxon): | -1.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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