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Chemical ID: 5874381

CC(C)CN(C(C)c1nc2ccccc2c(=O)n1c3ccc(cc3)Cl)C(=O)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

5874381

Name [?]:

N-[1-[3-(4-chlorophenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-isobutyl-3-nitro-benzamide

SMILES [?]:

CC(C)CN(C(C)c1nc2ccccc2c(=O)n1c3ccc(cc3)Cl)C(=O)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C27H25ClN4O4/c1-17(2)16-30(26(33)19-7-6-8-22(15-19)32(35)36)18(3)25-29-24-10-5-4-9-23(24)27(34)31(25)21-13-11-20(28)12-14-21/h4-15,17-18H,16H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,7,13,12,30,29,31,14,11,21,23,20,24,33,4,2,6,28,22,19,32,15,10,8,26,16,25,9,5,18,34,27,17,35,36/E:(1,2)(11,12)(13,14)(35,36)/CRV:32.5/rA:36cCCCCNCCCNCCCCCCCONCCCCCCClCOCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;s6;s6;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;d20;s21;d22;d19s23;s22;s5;d26;s26;s28;d29;s30;d31;d28s32;s32;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅ClN₄O₄
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	8.87134
Area:	690.595
Solvation:	-8.39354
Coulombic:	-53.854

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	504.965
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.67
LogP (Chemaxon):	5.7

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