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Chemical ID: 7201110

Chemical ID:

7201110

Name [?]:

1-[(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)methyl]indoline-2,3-dione

SMILES [?]:

C[NH+]1CC[NH+](CC1)CN2c3ccccc3C(=O)C2=O

InChi [?]:

InChI=1/C14H17N3O2/c1-15-6-8-16(9-7-15)10-17-12-5-3-2-4-11(12)13(18)14(17)19/h2-5H,6-10H2,1H3/p+2

InChi Info:

AuxInfo=1/1/N:1,13,12,14,11,3,7,4,6,8,15,10,16,18,2,5,9,17,19/E:(6,7)(8,9)/rA:19nCN+CCN+CCCNCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;d16;s9s16;d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₉N₃O₂₊₂
All Atoms:	38
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	-98.4805
Area:	432.091
Solvation:	-109.283
Coulombic:	91.3382

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	261.32
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	0.36
LogP (Chemaxon):	1.03

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