ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4807101

Chemical ID:

4807101

Name [?]:

None

SMILES [?]:

CN1C(c2c(=O)c3cc(ccc3oc2C1=O)Br)c4cccs4

InChi [?]:

InChI=1/C16H10BrNO3S/c1-18-13(11-3-2-6-22-11)12-14(19)9-7-8(17)4-5-10(9)21-15(12)16(18)20/h2-7,13H,1H3

InChi Info:

AuxInfo=1/0/N:1,20,19,10,11,21,8,9,7,12,18,4,3,5,14,15,17,2,6,16,13,22/rA:22cCNCCCOCCCCCCOCCOBrCCCCS/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;d4s13;s2s14;d15;s9;s3;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₀BrNO₃S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	9.14685
Area:	487.72
Solvation:	-3.04614
Coulombic:	-34.9249

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	376.226
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.28
LogP (Chemaxon):	2.86

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