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Chemical ID: 4255964

Chemical ID:

4255964

Name [?]:

4-(3-hydroxypropylamino)-1-methyl-3-nitro-quinolin-2-one

SMILES [?]:

Cn1c2ccccc2c(c(c1=O)[N+](=O)[O-])NCCCO

InChi [?]:

InChI=1/C13H15N3O4/c1-15-10-6-3-2-5-9(10)11(14-7-4-8-17)12(13(15)18)16(19)20/h2-3,5-6,14,17H,4,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,6,5,18,7,4,17,19,8,3,9,10,11,16,2,13,20,12,14,15/E:(19,20)/CRV:16.5/rA:20nCNCCCCCCCCCON+OO-NCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s2s10;d11;s10;d13;s13;s9;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₃O₄
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	1.62378
Area:	451.118
Solvation:	-9.65417
Coulombic:	-57.3925

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	277.276
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	1.96
LogP (Chemaxon):	1.97

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