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Chemical ID: 6914899

CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)c2ccccc2N(=O)=O)C(=O)OC

Chemical ID:

6914899

Name [?]:

isobutyl methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

SMILES [?]:

CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)c2ccccc2N(=O)=O)C(=O)OC

InChi [?]:

InChI=1/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3

InChi Info:

AuxInfo=1/0/N:14,15,1,8,28,18,19,17,20,12,13,2,6,16,21,3,5,4,25,9,7,22,26,10,23,24,27,11/E:(1,2)(25,26)/CRV:22.5/rA:28cCCCCCCNCCOOCCCCCCCCCCNOOCOOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s11;s12;s13;s13;s4;s16;d17;s18;d19;d16s20;s21;d22;d22;s3;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₄N₂O₆
All Atoms:	52
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	6.40982
Area:	547.148
Solvation:	-7.26888
Coulombic:	-62.2682

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	388.414
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.45
LogP (Chemaxon):	1.46

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