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Chemical ID: 4410318

CCC(=O)NC(c1cccs1)c2cc(c3cccnc3c2O)[N+](=O)[O-]

Chemical ID:

4410318

Name [?]:

N-[(8-hydroxy-5-nitro-7-quinolyl)-(2-thienyl)methyl]propanamide

SMILES [?]:

CCC(=O)NC(c1cccs1)c2cc(c3cccnc3c2O)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H15N3O4S/c1-2-14(21)19-15(13-6-4-8-25-13)11-9-12(20(23)24)10-5-3-7-18-16(10)17(11)22/h3-9,15,22H,2H2,1H3,(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,2,17,9,16,8,18,10,13,15,12,14,7,3,6,20,21,19,5,23,4,22,24,25,11/E:(23,24)/CRV:20.5/rA:25cCCCONCCCCCSCCCCCCCNCCON+OO-/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;s7s10;s6;s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s21;s14;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅N₃O₄S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	5.00869
Area:	544.187
Solvation:	-8.596
Coulombic:	-53.0647

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	357.385
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	1.78
LogP (Chemaxon):	2.64

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value