ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6497954

Chemical ID:

6497954

Name [?]:

4-amino-2-(5-aminobenzotriazol-2-yl)-phenol

SMILES [?]:

c1cc2c(cc1N)nn(n2)c3cc(ccc3O)N

InChi [?]:

InChI=1/C12H11N5O/c13-7-1-3-9-10(5-7)16-17(15-9)11-6-8(14)2-4-12(11)18/h1-6,18H,13-14H2

InChi Info:

AuxInfo=1/0/N:1,14,2,15,5,12,6,13,3,4,11,16,7,18,10,8,9,17/rA:18nCCCCCCNNNNCCCCCCON/rB:d1;s2;s3;s4;s1d5;s6;d4;s8;d3s9;s9;s11;d12;s13;d14;d11s15;s16;s13;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁N₅O
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.46836
Area:	411.72
Solvation:	-2.82465
Coulombic:	-53.3998

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	241.249
H-Bond Donors:	5
H-Bond Acceptors:	3
XLogP:	0.89
LogP (Chemaxon):	1.3

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