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Chemical ID: 5873420

CCCN(C(C)c1nc2cc(ccc2c(=O)n1CC)Cl)C(=O)c3ccc(c(c3)[N+](=O)[O-])C

Chemical ID:

5873420

Name [?]:

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

SMILES [?]:

CCCN(C(C)c1nc2cc(ccc2c(=O)n1CC)Cl)C(=O)c3ccc(c(c3)[N+](=O)[O-])C

InChi [?]:

InChI=1/C23H25ClN4O4/c1-5-11-27(22(29)16-8-7-14(3)20(12-16)28(31)32)15(4)21-25-19-13-17(24)9-10-18(19)23(30)26(21)6-2/h7-10,12-13,15H,5-6,11H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,19,32,6,2,18,25,24,12,13,3,28,10,26,5,23,11,14,9,27,7,21,15,20,8,17,4,29,22,16,30,31/E:(31,32)/CRV:28.5/rA:32cCCCNCCCNCCCCCCCONCCClCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;s5;s5;d7;s8;s9;d10;s11;d12;d9s13;s14;d15;s7s15;s17;s18;s11;s4;d21;s21;s23;d24;s25;d26;d23s27;s27;d29;s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅ClN₄O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	8.70262
Area:	653.505
Solvation:	-7.635
Coulombic:	-52.9905

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	456.922
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.45
LogP (Chemaxon):	4.7

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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