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Chemical ID: 6875059

Cc1c(c2c(s1)ncn(c2=O)CC(=O)N3CC[NH+](CC3)C)c4ccccc4

Chemical ID:

6875059

Name [?]:

8-methyl-3-[(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)carbonylmethyl]-9-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one

SMILES [?]:

Cc1c(c2c(s1)ncn(c2=O)CC(=O)N3CC[NH+](CC3)C)c4ccccc4

InChi [?]:

InChI=1/C20H22N4O2S/c1-14-17(15-6-4-3-5-7-15)18-19(27-14)21-13-24(20(18)26)12-16(25)23-10-8-22(2)9-11-23/h3-7,13H,8-12H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,21,25,24,26,23,27,17,19,16,20,12,8,2,22,13,3,4,5,10,7,18,15,9,14,11,6/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCCSNCNCOCCONCCN+CCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;d13;s13;s15;s16;s17;s18;s15s19;s18;s3;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃N₄O₂S+
All Atoms:	50
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.9307
Area:	577.661
Solvation:	-35.3722
Coulombic:	-7.02015

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	383.488
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	0.86
LogP (Chemaxon):	1.61

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