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Chemical ID: 7120213

Chemical ID:

7120213

Name [?]:

3-nitro-4-(4-sec-butylpiperazin-1-yl)-benzaldehyde

SMILES [?]:

CCC(C)N1CCN(CC1)c2ccc(cc2N(=O)=O)C=O

InChi [?]:

InChI=1/C15H21N3O3/c1-3-12(2)16-6-8-17(9-7-16)14-5-4-13(11-19)10-15(14)18(20)21/h4-5,10-12H,3,6-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,4,2,13,12,6,10,7,9,15,20,3,14,11,16,5,8,17,21,18,19/E:(6,7)(8,9)(20,21)/CRV:18.5/rA:21cCCCCNCCNCCCCCCCCNOOCO/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s8;s11;d12;s13;d14;d11s15;s16;d17;d17;s14;d20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₁N₃O₃
All Atoms:	42
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	2.47511
Area:	482.872
Solvation:	-9.59668
Coulombic:	-28.1658

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	291.346
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.7
LogP (Chemaxon):	2.97

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