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Chemical ID: 7161539

CC1=C(N2C(C(C2=O)NC(=O)c3c(cn(n3)C)[N+](=O)[O-])SC1)C(=O)NCC(C)C

Chemical ID:

7161539

Name [?]:

N-isobutyl-3-methyl-7-(1-methyl-4-nitro-pyrazol-3-yl)carbonylamino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide

SMILES [?]:

CC1=C(N2C(C(C2=O)NC(=O)c3c(cn(n3)C)[N+](=O)[O-])SC1)C(=O)NCC(C)C

InChi [?]:

InChI=1/C17H22N6O5S/c1-8(2)5-18-15(25)13-9(3)7-29-17-12(16(26)22(13)17)19-14(24)11-10(23(27)28)6-21(4)20-11/h6,8,12,17H,5,7H2,1-4H3,(H,18,25)(H,19,24)

InChi Info:

AuxInfo=1/1/N:28,29,1,17,26,14,22,27,2,13,12,6,3,10,23,7,5,25,9,16,15,4,18,11,24,8,19,20,21/E:(1,2)(27,28)/CRV:23.5/rA:29cCCCNCCCONCOCCCNNCN+OO-SCCONCCCC/rB:s1;d2;s3;s4;s5;s4s6;d7;s6;s9;d10;s10;s12;d13;s14;d12s15;s15;s13;d18;s18;s5;s2s21;s3;d23;s23;s25;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₂N₆O₅S
All Atoms:	51
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	4.92896
Area:	611.908
Solvation:	-10.3687
Coulombic:	-75.866

Bond Count [?]

All:	31
Single:	24
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	422.46
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	0.68
LogP (Chemaxon):	0.13

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value