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Chemical ID: 6877087

Cc1c(c2c(s1)ncn(c2=O)CCCc3ccccc3)c4ccc(cc4)Br

Chemical ID:

6877087

Name [?]:

9-(4-bromophenyl)-8-methyl-3-(3-phenylpropyl)-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one

SMILES [?]:

Cc1c(c2c(s1)ncn(c2=O)CCCc3ccccc3)c4ccc(cc4)Br

InChi [?]:

InChI=1/C22H19BrN2OS/c1-15-19(17-9-11-18(23)12-10-17)20-21(27-15)24-14-25(22(20)26)13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14H,5,8,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,18,17,19,13,16,20,14,22,26,23,25,12,8,2,15,21,24,3,4,5,10,27,7,9,11,6/E:(3,4)(6,7)(9,10)(11,12)/rA:27nCCCCCSNCNCOCCCCCCCCCCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s3;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉BrN₂OS
All Atoms:	46
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0343
Area:	609.341
Solvation:	-2.1992
Coulombic:	-25.4156

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	439.369
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	4.92
LogP (Chemaxon):	5.86

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