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Chemical ID: 5872350

CC(c1nc2cc(ccc2c(=O)n1C)Cl)N(Cc3ccccc3)C(=O)c4ccc(cc4Cl)[N+](=O)[O-]

Chemical ID:

5872350

Name [?]:

N-benzyl-2-chloro-N-[1-(7-chloro-3-methyl-4-oxo-quinazolin-2-yl)ethyl]-4-nitro-benzamide

SMILES [?]:

CC(c1nc2cc(ccc2c(=O)n1C)Cl)N(Cc3ccccc3)C(=O)c4ccc(cc4Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H20Cl2N4O4/c1-15(23-28-22-12-17(26)8-10-20(22)24(32)29(23)2)30(14-16-6-4-3-5-7-16)25(33)19-11-9-18(31(34)35)13-21(19)27/h3-13,15H,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,14,21,20,22,19,23,8,28,9,27,6,30,17,2,18,7,29,26,10,31,5,3,11,24,15,32,4,13,16,33,12,25,34,35/E:(4,5)(6,7)(34,35)/CRV:31.5/rA:35cCCCNCCCCCCCONCClNCCCCCCCCOCCCCCCClN+OO-/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;d11;s3s11;s13;s7;s2;s16;s17;s18;d19;s20;d21;d18s22;s16;d24;s24;s26;d27;s28;d29;d26s30;s31;s29;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀Cl₂N₄O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	7.70248
Area:	662.305
Solvation:	-8.85515
Coulombic:	-52.2825

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	511.356
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.36
LogP (Chemaxon):	5.38

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