ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6718362

Chemical ID:

6718362

Name [?]:

[5-(3-hydroxy-2-oxo-indolin-3-yl)-1-methyl-4-oxo-imidazolidin-2-ylidene]ammonium

SMILES [?]:

CN1C(C(=O)NC1=[NH2+])C2(c3ccccc3NC2=O)O

InChi [?]:

InChI=1/C12H12N4O3/c1-16-8(9(17)15-11(16)13)12(19)6-4-2-3-5-7(6)14-10(12)18/h2-5,8,19H,1H3,(H,14,18)(H2,13,15,17)/p+1

InChi Info:

AuxInfo=1/1/N:1,12,13,11,14,10,15,3,4,17,7,9,8,16,6,2,5,18,19/rA:19cCNCCONCN+CCCCCCCNCOO/rB:s1;s2;s3;d4;s4;s2s6;d7;s3;s9;s10;d11;s12;d13;d10s14;s15;s9s16;d17;s9;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃N₄O₃₊
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	2

ZAP Information [?]

Total:	-31.1909
Area:	393.078
Solvation:	-41.0178
Coulombic:	-65.4238

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	261.257
H-Bond Donors:	5
H-Bond Acceptors:	7
XLogP:	-0.74
LogP (Chemaxon):	0.14

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value