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Chemical ID: 7160631

Cc1c(c(n(n1)c2ccccc2)C)C(=O)NC3C4N(C3=O)C(=C(CS4)C)C(=O)O

Chemical ID:

7160631

Name [?]:

8-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)carbonylamino-4-methyl-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid

SMILES [?]:

Cc1c(c(n(n1)c2ccccc2)C)C(=O)NC3C4N(C3=O)C(=C(CS4)C)C(=O)O

InChi [?]:

InChI=1/C20H20N4O4S/c1-10-9-29-19-15(18(26)23(19)16(10)20(27)28)21-17(25)14-11(2)22-24(12(14)3)13-7-5-4-6-8-13/h4-8,15,19H,9H2,1-3H3,(H,21,25)(H,27,28)

InChi Info:

AuxInfo=1/1/N:26,1,13,10,9,11,8,12,24,23,2,4,7,3,17,22,14,20,18,27,16,6,19,5,15,21,28,29,25/E:(5,6)(7,8)(27,28)/rA:29cCCCCNNCCCCCCCCONCCNCOCCCSCCOO/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s3;d14;s14;s16;s17;s18;s17s19;d20;s19;d22;s23;s18s24;s23;s22;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀N₄O₄S
All Atoms:	49
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	10.3175
Area:	610.644
Solvation:	-4.94856
Coulombic:	-70.265

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	412.463
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	1.66
LogP (Chemaxon):	0.74

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value