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Chemical ID: 4610713

Chemical ID:

4610713

Name [?]:

6-bromo-2-(5-ethyl-2-thienyl)-quinoline-4-carbohydrazide

SMILES [?]:

CCc1ccc(s1)c2cc(c3cc(ccc3n2)Br)C(=O)NN

InChi [?]:

InChI=1/C16H14BrN3OS/c1-2-10-4-6-15(22-10)14-8-12(16(21)20-18)11-7-9(17)3-5-13(11)19-14/h3-8H,2,18H2,1H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,2,14,4,15,5,12,9,13,3,11,10,16,8,6,19,18,22,17,21,20,7/rA:22nCCCCCCSCCCCCCCCCNBrCONN/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s10;s11;d12;s13;d14;d11s15;d8s16;s13;s10;d19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄BrN₃OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6599
Area:	527.218
Solvation:	-2.52053
Coulombic:	-35.0574

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	376.272
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	2.49
LogP (Chemaxon):	3.53

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