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Chemical ID: 5874854

CCCCN(C(C)c1nc2ccccc2c(=O)n1c3cccc(c3)Cl)C(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5874854

Name [?]:

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

SMILES [?]:

CCCCN(C(C)c1nc2ccccc2c(=O)n1c3cccc(c3)Cl)C(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C27H25ClN4O4/c1-3-4-16-30(26(33)19-12-14-21(15-13-19)32(35)36)18(2)25-29-24-11-6-5-10-23(24)27(34)31(25)22-9-7-8-20(28)17-22/h5-15,17-18H,3-4,16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,7,2,3,13,12,21,22,20,14,11,29,33,30,32,4,24,6,28,23,31,19,15,10,8,26,16,25,9,5,18,34,27,17,35,36/E:(12,13)(14,15)(35,36)/CRV:32.5/rA:36cCCCCNCCCNCCCCCCCONCCCCCCClCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;s6;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;d20;s21;d22;d19s23;s23;s5;d26;s26;s28;d29;s30;d31;d28s32;s31;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.42435
Area:	714.722
Solvation:	-8.44369
Coulombic:	-54.255

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	504.965
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.94
LogP (Chemaxon):	5.7

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

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Chemical Mix	Source	External ID	Descriptor	Value