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Chemical ID: 3965907

CON=C(c1nc(sn1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[n+]4ccn5c4cccn5)C(=O)[O-]

Chemical ID:

3965907

Name [?]:

8-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-acetyl]amino-4-(1,2-diaza-7-azoniabicyclo[4.3.0]nona-2,4,6,8-tetraen-7-ylmethyl)-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylate

SMILES [?]:

CON=C(c1nc(sn1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[n+]4ccn5c4cccn5)C(=O)[O-]

InChi [?]:

InChI=1/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)

InChi Info:

AuxInfo=1/2/N:1,30,29,31,25,26,23,21,20,28,4,14,19,5,11,17,15,33,7,10,32,13,6,3,9,24,27,16,12,18,34,35,2,22,8/E:(31,32)/CRV:26+1,32-1/rA:35cCONCCNCSNNCONCCNCOCCCSCN+CCNCCCCNCOO-/rB:s1;s2;w3;s4;s5;d6;s7;d5s8;s7;s4;d11;s11;s13;s14;s15;s14s16;d17;s16;d19;s20;s15s21;s20;s23;s24;d25;s26;d24s27;s28;d29;s30;s27d31;s19;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇N₉O₅S₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	2

ZAP Information [?]

Total:	-16.1889
Area:	712.917
Solvation:	-34.0118
Coulombic:	-96.3303

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	515.528
H-Bond Donors:	3
H-Bond Acceptors:	9
XLogP:	-0.55
LogP (Chemaxon):	-3.28

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value