ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7087711

Chemical ID:

7087711

Name [?]:

[7-(4-bromophenyl)-4-thia-1,6-diazabicyclo[3.3.0]octa-2,5,7-trien-8-yl]methanamine

SMILES [?]:

c1cc(ccc1c2c(n3ccsc3n2)CN)Br

InChi [?]:

InChI=1/C12H10BrN3S/c13-9-3-1-8(2-4-9)11-10(7-14)16-5-6-17-12(16)15-11/h1-6H,7,14H2

InChi Info:

AuxInfo=1/0/N:1,5,2,4,10,11,15,6,3,8,7,13,17,16,14,9,12/E:(1,2)(3,4)/rA:17nCCCCCCCCNCCSCNCNBr/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s11;s9s12;s7d13;s8;s15;s3;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₀BrN₃S
All Atoms:	27
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.87661
Area:	428.429
Solvation:	-1.83411
Coulombic:	-25.3994

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	308.198
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	3.18
LogP (Chemaxon):	2.75

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