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Chemical ID: 5876007

CC(C)CCN(C(C)c1nc2ccccc2c(=O)n1c3ccccc3Cl)C(=O)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

5876007

Name [?]:

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

SMILES [?]:

CC(C)CCN(C(C)c1nc2ccccc2c(=O)n1c3ccccc3Cl)C(=O)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C28H27ClN4O4/c1-18(2)15-16-31(27(34)20-9-8-10-21(17-20)33(36)37)19(3)26-30-24-13-6-4-11-22(24)28(35)32(26)25-14-7-5-12-23(25)29/h4-14,17-19H,15-16H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,8,14,23,13,22,31,30,32,15,24,12,21,4,5,34,2,7,29,33,16,25,11,20,9,27,17,26,10,6,19,35,28,18,36,37/E:(1,2)(36,37)/CRV:33.5/rA:37cCCCCCNCCCNCCCCCCCONCCCCCCClCOCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;s6;s7;s7;d9;s10;s11;d12;s13;d14;d11s15;s16;d17;s9s17;s19;s20;d21;s22;d23;d20s24;s25;s6;d27;s27;s29;d30;s31;d32;d29s33;s33;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇ClN₄O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	8.78195
Area:	699.131
Solvation:	-8.69633
Coulombic:	-54.2777

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	518.991
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	6.45
LogP (Chemaxon):	6.03

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